3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea

C110H175Cl5N20O5 — CID 159731124

About 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea

3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea (PubChem CID 159731124) has the molecular formula C110H175Cl5N20O5 and a molecular weight of 2103.42 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea
• PubChem CID: 159731124
• Molecular Formula: C110H175Cl5N20O5
• Molecular Weight: 2103.42 g/mol
• Exact Mass: 2099.68
• IUPAC Name: 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea
• SMILES: [2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H])N1CCN(c2cccc(C)c2Cl)CC1.[2H]C([2H])(CN1CCN(c2cccc(C)c2Cl)CC1)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H].[2H]C([2H])(N1CCN(c2cccc(C)c2Cl)CC1)C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])N(C)C(=O)NC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])CN2CCN(c3cccc(C)c3Cl)CC2)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])N(C)C(=O)NC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC([2H])([2H])N2CCN(c3cccc(C)c3Cl)CC2)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/5C22H35ClN4O/c5*1-17-5-4-6-20(21(17)23)27-15-13-26(14-16-27)12-11-18-7-9-19(10-8-18)24-22(28)25(2)3/h5*4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i7D2,8D2,9D2,10D2,11D2,12D2,18D,19D;2D3,7D2,8D2,9D2,10D2,12D2,18D,19D;2D3,7D2,8D2,9D2,10D2,11D2,18D,19D;7D2,8D2,9D2,10D2,12D2,18D,19D;7D2,8D2,9D2,10D2,11D2,18D,19D
• InChIKey: NBGASTCYSAMALC-SYVCNAPLSA-N
• XLogP: 19.95
• TPSA: 194.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.42
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea (CID 159731124) is 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea is [2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H])N1CCN(c2cccc(C)c2Cl)CC1.[2H]C([2H])(CN1CCN(c2cccc(C)c2Cl)CC1)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H].[2H]C([2H])(N1CCN(c2cccc(C)c2Cl)CC1)C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])N(C)C(=O)NC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])CN2CCN(c3cccc(C)c3Cl)CC2)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])N(C)C(=O)NC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CC([2H])([2H])N2CCN(c3cccc(C)c3Cl)CC2)C([2H])([2H])C1([2H])[2H].

What is the InChIKey of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea?

The InChIKey is NBGASTCYSAMALC-SYVCNAPLSA-N. The full InChI is InChI=1S/5C22H35ClN4O/c5*1-17-5-4-6-20(21(17)23)27-15-13-26(14-16-27)12-11-18-7-9-19(10-8-18)24-22(28)25(2)3/h5*4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i7D2,8D2,9D2,10D2,11D2,12D2,18D,19D;2D3,7D2,8D2,9D2,10D2,12D2,18D,19D;2D3,7D2,8D2,9D2,10D2,11D2,18D,19D;7D2,8D2,9D2,10D2,12D2,18D,19D;7D2,8D2,9D2,10D2,11D2,18D,19D.

What are the key properties of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea?

3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea has a molecular weight of 2103.42 g/mol, XLogP of 19.95, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 159731124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).