bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea

C120H186Cl6N24O6 — CID 159421491

About bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea

bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea (PubChem CID 159421491) has the molecular formula C120H186Cl6N24O6 and a molecular weight of 2346.13 g/mol. Its IUPAC name is bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea.

Molecular Properties

• Compound Name: bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea
• PubChem CID: 159421491
• Molecular Formula: C120H186Cl6N24O6
• Molecular Weight: 2346.13 g/mol
• Exact Mass: 2341.76
• IUPAC Name: bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea
• SMILES: [2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)C([2H])([2H])C1([2H])[2H])N1CCN(c2cccc(C)c2Cl)CC1.[2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)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(N)=O)C([2H])([2H])C1([2H])[2H].[2H]C([2H])(CN1CCN(c2cccc(C)c2Cl)CC1)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)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(N)=O)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])(NC(N)=O)C([2H])([2H])C([2H])([2H])C1([2H])CCN1CCN(c2cccc(C)c2Cl)CC1
• InChI: InChI=1S/6C20H31ClN4O/c6*1-15-3-2-4-18(19(15)21)25-13-11-24(12-14-25)10-9-16-5-7-17(8-6-16)23-20(22)26/h6*2-4,16-17H,5-14H2,1H3,(H3,22,23,26)/i5D2,6D2,7D2,8D2,9D2,10D2,16D,17D;2*5D2,6D2,7D2,8D2,10D2,16D,17D;2*5D2,6D2,7D2,8D2,9D2,16D,17D;5D2,6D2,7D2,8D2,16D,17D
• InChIKey: LPVAUDMATROHCU-BISZKCNCSA-N
• XLogP: 20.33
• TPSA: 369.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.13
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea (CID 159421491) is bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea.

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

The canonical SMILES for bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea is [2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)C([2H])([2H])C1([2H])[2H])N1CCN(c2cccc(C)c2Cl)CC1.[2H]C([2H])(CC1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)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(N)=O)C([2H])([2H])C1([2H])[2H].[2H]C([2H])(CN1CCN(c2cccc(C)c2Cl)CC1)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(N)=O)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(N)=O)C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([2H])([2H])C([2H])(NC(N)=O)C([2H])([2H])C([2H])([2H])C1([2H])CCN1CCN(c2cccc(C)c2Cl)CC1.

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

The InChIKey is LPVAUDMATROHCU-BISZKCNCSA-N. The full InChI is InChI=1S/6C20H31ClN4O/c6*1-15-3-2-4-18(19(15)21)25-13-11-24(12-14-25)10-9-16-5-7-17(8-6-16)23-20(22)26/h6*2-4,16-17H,5-14H2,1H3,(H3,22,23,26)/i5D2,6D2,7D2,8D2,9D2,10D2,16D,17D;2*5D2,6D2,7D2,8D2,10D2,16D,17D;2*5D2,6D2,7D2,8D2,9D2,16D,17D;5D2,6D2,7D2,8D2,16D,17D.

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

bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea has a molecular weight of 2346.13 g/mol, XLogP of 20.33, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);bis([4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea);[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]urea;[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]urea is sourced from PubChem (CID 159421491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).