1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

C36H51ClN4O2 — CID 69447153

About 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 69447153) has the molecular formula C36H51ClN4O2 and a molecular weight of 607.28 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• PubChem CID: 69447153
• Molecular Formula: C36H51ClN4O2
• Molecular Weight: 607.28 g/mol
• Exact Mass: 606.37
• IUPAC Name: 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• SMILES: CC1CN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(c3ccccc3)CC2)CCC1N(C(=O)N(C)C)C1CCCCC1
• InChI: InChI=1S/C36H51ClN4O2/c1-26-25-40(23-22-34(26)41(36(43)39(2)3)32-12-8-5-9-13-32)35(42)33(24-27-14-18-30(37)19-15-27)38-31-20-16-29(17-21-31)28-10-6-4-7-11-28/h4,6-7,10-11,14-15,18-19,26,29,31-34,38H,5,8-9,12-13,16-17,20-25H2,1-3H3/t26?,29?,31?,33-,34?/m1/s1
• InChIKey: CPCUYTHYUWPEGU-BSTCOPJBSA-N
• XLogP: 7.12
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.28
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 69447153) is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

What is the SMILES notation for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The canonical SMILES for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is CC1CN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCC(c3ccccc3)CC2)CCC1N(C(=O)N(C)C)C1CCCCC1.

What is the InChIKey of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The InChIKey is CPCUYTHYUWPEGU-BSTCOPJBSA-N. The full InChI is InChI=1S/C36H51ClN4O2/c1-26-25-40(23-22-34(26)41(36(43)39(2)3)32-12-8-5-9-13-32)35(42)33(24-27-14-18-30(37)19-15-27)38-31-20-16-29(17-21-31)28-10-6-4-7-11-28/h4,6-7,10-11,14-15,18-19,26,29,31-34,38H,5,8-9,12-13,16-17,20-25H2,1-3H3/t26?,29?,31?,33-,34?/m1/s1.

What are the key properties of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 607.28 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 69447153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).