3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea

C22H35ClN4O — CID 58264470

IUPAC3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea
SMILES[2H]C([2H])(CN1C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2Cl)C([2H])([2H])C1([2H])[2H])C1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C22H35ClN4O/c1-17-5-4-6-20(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/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i11D2,13D2,14D2,15D2,16D2
InChIKeyKKFHAGDTEZJKCY-LZORLVNHSA-N
MW417.06 g/mol
LogP3.99
Rot. Bonds5

About 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 58264470) has the molecular formula C22H35ClN4O and a molecular weight of 417.06 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID58264470
Molecular FormulaC22H35ClN4O
Molecular Weight417.06 g/mol
Exact Mass416.31
IUPAC Name3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea
SMILES[2H]C([2H])(CN1C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2Cl)C([2H])([2H])C1([2H])[2H])C1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C22H35ClN4O/c1-17-5-4-6-20(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/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i11D2,13D2,14D2,15D2,16D2
InChIKeyKKFHAGDTEZJKCY-LZORLVNHSA-N
XLogP3.99
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea (CID 58264470) is 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea is [2H]C([2H])(CN1C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2Cl)C([2H])([2H])C1([2H])[2H])C1CCC(NC(=O)N(C)C)CC1.
What is the InChIKey of 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is KKFHAGDTEZJKCY-LZORLVNHSA-N. The full InChI is InChI=1S/C22H35ClN4O/c1-17-5-4-6-20(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/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i11D2,13D2,14D2,15D2,16D2.
What are the key properties of 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 417.06 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 58264470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).