1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

C38H56ClN5O2 — CID 91425015

About 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 91425015) has the molecular formula C38H56ClN5O2 and a molecular weight of 650.35 g/mol. Its IUPAC name is 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• PubChem CID: 91425015
• Molecular Formula: C38H56ClN5O2
• Molecular Weight: 650.35 g/mol
• Exact Mass: 649.41
• IUPAC Name: 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
• SMILES: CN(C)CC1(c2ccccc2)CCC(N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)N(C)C)C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C38H56ClN5O2/c1-41(2)28-38(30-11-7-5-8-12-30)23-19-32(20-24-38)40-35(27-29-15-17-31(39)18-16-29)36(45)43-25-21-34(22-26-43)44(37(46)42(3)4)33-13-9-6-10-14-33/h5,7-8,11-12,15-18,32-35,40H,6,9-10,13-14,19-28H2,1-4H3/t32?,35-,38?/m0/s1
• InChIKey: GEDRSGXVXDVNOR-BWFJTVLFSA-N
• XLogP: 6.59
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.35
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 91425015) is 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

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

The canonical SMILES for 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is CN(C)CC1(c2ccccc2)CCC(N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)N(C)C)C3CCCCC3)CC2)CC1.

What is the InChIKey of 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?

The InChIKey is GEDRSGXVXDVNOR-BWFJTVLFSA-N. The full InChI is InChI=1S/C38H56ClN5O2/c1-41(2)28-38(30-11-7-5-8-12-30)23-19-32(20-24-38)40-35(27-29-15-17-31(39)18-16-29)36(45)43-25-21-34(22-26-43)44(37(46)42(3)4)33-13-9-6-10-14-33/h5,7-8,11-12,15-18,32-35,40H,6,9-10,13-14,19-28H2,1-4H3/t32?,35-,38?/m0/s1.

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

1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 650.35 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 91425015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).