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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Related Compounds

1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91265774
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947
1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447199
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91425015
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153
(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
CID 86614288
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
CID 69449627
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264
1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
CID 90833422
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-hydroxy-4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea;hydrochloride
CID 69447567

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).