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

C30H47ClN4O3 — CID 69452190

IUPAC1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
SMILESCOC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)N(C)C)C3CCCCC3)CC2)CC1
InChIInChI=1S/C30H47ClN4O3/c1-33(2)30(37)35(25-7-5-4-6-8-25)26-17-19-34(20-18-26)29(36)28(21-22-9-11-23(31)12-10-22)32-24-13-15-27(38-3)16-14-24/h9-12,24-28,32H,4-8,13-21H2,1-3H3/t24?,27?,28-/m1/s1
InChIKeyNYUGQIWHUGYKIU-XDMDDYCWSA-N
MW547.18 g/mol
LogP5.11
Rot. Bonds8

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

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 69452190) has the molecular formula C30H47ClN4O3 and a molecular weight of 547.18 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

Compound Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
PubChem CID69452190
Molecular FormulaC30H47ClN4O3
Molecular Weight547.18 g/mol
Exact Mass546.33
IUPAC Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
SMILESCOC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(N(C(=O)N(C)C)C3CCCCC3)CC2)CC1
InChIInChI=1S/C30H47ClN4O3/c1-33(2)30(37)35(25-7-5-4-6-8-25)26-17-19-34(20-18-26)29(36)28(21-22-9-11-23(31)12-10-22)32-24-13-15-27(38-3)16-14-24/h9-12,24-28,32H,4-8,13-21H2,1-3H3/t24?,27?,28-/m1/s1
InChIKeyNYUGQIWHUGYKIU-XDMDDYCWSA-N
XLogP5.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.18
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 69452190) is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.
What is the SMILES notation for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The canonical SMILES for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is COC1CCC(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-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The InChIKey is NYUGQIWHUGYKIU-XDMDDYCWSA-N. The full InChI is InChI=1S/C30H47ClN4O3/c1-33(2)30(37)35(25-7-5-4-6-8-25)26-17-19-34(20-18-26)29(36)28(21-22-9-11-23(31)12-10-22)32-24-13-15-27(38-3)16-14-24/h9-12,24-28,32H,4-8,13-21H2,1-3H3/t24?,27?,28-/m1/s1.
What are the key properties of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 547.18 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 69452190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).