1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide

C23H28N2O4 — CID 75447821

IUPAC1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)N[C@H](CO)Cc2ccc(O)cc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H28N2O4/c1-23(12-5-13-25(16-23)21(28)18-6-3-2-4-7-18)22(29)24-19(15-26)14-17-8-10-20(27)11-9-17/h2-4,6-11,19,26-27H,5,12-16H2,1H3,(H,24,29)/t19-,23?/m0/s1
InChIKeyFLUHFXWKJQUUNR-HSTJUUNISA-N
MW396.49 g/mol
LogP2.35
Rot. Bonds6

About 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide

1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide (PubChem CID 75447821) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide
PubChem CID75447821
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)N[C@H](CO)Cc2ccc(O)cc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H28N2O4/c1-23(12-5-13-25(16-23)21(28)18-6-3-2-4-7-18)22(29)24-19(15-26)14-17-8-10-20(27)11-9-17/h2-4,6-11,19,26-27H,5,12-16H2,1H3,(H,24,29)/t19-,23?/m0/s1
InChIKeyFLUHFXWKJQUUNR-HSTJUUNISA-N
XLogP2.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614834
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630
1-benzoyl-N-[(1-hydroxycyclobutyl)methyl]-3-methylpiperidine-3-carboxamide
CID 111539458
N-(2-amino-2-methylpropyl)-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119628747
N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylpyrrolidine-3-carboxamide
CID 63261449
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
CID 119548819
1-benzoyl-3-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119452421
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119548818
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
(3R)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide (CID 75447821) is 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide is CC1(C(=O)N[C@H](CO)Cc2ccc(O)cc2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide?
The InChIKey is FLUHFXWKJQUUNR-HSTJUUNISA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(12-5-13-25(16-23)21(28)18-6-3-2-4-7-18)22(29)24-19(15-26)14-17-8-10-20(27)11-9-17/h2-4,6-11,19,26-27H,5,12-16H2,1H3,(H,24,29)/t19-,23?/m0/s1.
What are the key properties of 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide?
1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 75447821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).