1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea

C24H36ClN3O3 — CID 25176398

IUPAC1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)26-22(30)27-20-8-6-5-7-19(20)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t19-,20+,24-/m0/s1
InChIKeyDRZWRCZROZECTC-ROKPMTFOSA-N
MW450.02 g/mol
LogP4.05
Rot. Bonds4

About 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea

1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea (PubChem CID 25176398) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea
PubChem CID25176398
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)26-22(30)27-20-8-6-5-7-19(20)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t19-,20+,24-/m0/s1
InChIKeyDRZWRCZROZECTC-ROKPMTFOSA-N
XLogP4.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-Desmethyl Loperamide
CID 9805944
Bms-817399
CID 44537841
N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-2-Cyclopropylacetamide
CID 57889327
(3r)-3-[(1s)-4-(Acetylamino)-1-(3-Chlorophenyl)-1-Hydroxybutyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide
CID 44543660
N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide
CID 57889181
1-benzyl-3-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57888993
N-((R)-1-((S)-4-(4-Chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl)cyclopentanecarboxamide
CID 57889423
[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 2809533
1-{5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentyl}-3-piperidin-4-yl-urea
CID 9959839
(R)-3-((S)-1-(3-chlorophenyl)-4-(cyclopropanecarboxamido)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 46225071
(R)-3-((S)-4-butyramido-1-(3-chlorophenyl)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 46225072
(R)-3-((S)-1-(3-chlorophenyl)-1-hydroxy-4-propionamidobutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 46225073

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea (CID 25176398) is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea?
The InChIKey is DRZWRCZROZECTC-ROKPMTFOSA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-16(2)26-22(30)27-20-8-6-5-7-19(20)21(29)28-14-13-24(31,23(3,4)15-28)17-9-11-18(25)12-10-17/h9-12,16,19-20,31H,5-8,13-15H2,1-4H3,(H2,26,27,30)/t19-,20+,24-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea?
1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea has a molecular weight of 450.02 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propan-2-ylurea is sourced from PubChem (CID 25176398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).