1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea

C17H26ClN3O2 — CID 59382838

IUPAC1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
SMILESCNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C17H26ClN3O2/c1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t14-,17-/m1/s1
InChIKeyUBCJIQHCTKJEMI-RHSMWYFYSA-N
MW339.87 g/mol
LogP2.24
Rot. Bonds6

About 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea

1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea (PubChem CID 59382838) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea.

Molecular Properties

Compound Name1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
PubChem CID59382838
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
SMILESCNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C17H26ClN3O2/c1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t14-,17-/m1/s1
InChIKeyUBCJIQHCTKJEMI-RHSMWYFYSA-N
XLogP2.24
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide
CID 67189888
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 87545778
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]piperidine
CID 59382829
(1S)-1-(3-chlorophenyl)-2-(2-methoxyethoxy)-1-piperidin-3-ylethanol
CID 67192489
(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 159162026
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
CID 69469534
N-[4-(2-fluoro-5-methylphenyl)-4-hydroxy-4-piperidin-3-ylbutyl]acetamide
CID 67193008
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide;N-[(1S)-1-(2,3-difluorophenyl)-5-methoxy-1-piperidin-3-ylpentyl]propanamide
CID 69469639
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 68698333
2-(3-chlorophenyl)-2-methyl-N-(2-piperidin-3-ylethyl)propanamide
CID 119555390

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The IUPAC name of 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea (CID 59382838) is 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea.
What is the SMILES notation for 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The canonical SMILES for 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea is CNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1.
What is the InChIKey of 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The InChIKey is UBCJIQHCTKJEMI-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t14-,17-/m1/s1.
What are the key properties of 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea has a molecular weight of 339.87 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea is sourced from PubChem (CID 59382838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).