(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide

C22H30ClN3O3 — CID 93013544

IUPAC(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)CCCl)C1)c1ccccc1
InChIInChI=1S/C22H30ClN3O3/c23-13-12-20(27)26-14-6-9-17(15-26)22(29)25-19-11-5-4-10-18(19)24-21(28)16-7-2-1-3-8-16/h1-3,7-8,17-19H,4-6,9-15H2,(H,24,28)(H,25,29)/t17-,18-,19-/m1/s1
InChIKeyTXHMBQQJIRSTAZ-GUDVDZBRSA-N
MW419.95 g/mol
LogP2.71
Rot. Bonds6

About (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide

(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide (PubChem CID 93013544) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
PubChem CID93013544
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)CCCl)C1)c1ccccc1
InChIInChI=1S/C22H30ClN3O3/c23-13-12-20(27)26-14-6-9-17(15-26)22(29)25-19-11-5-4-10-18(19)24-21(28)16-7-2-1-3-8-16/h1-3,7-8,17-19H,4-6,9-15H2,(H,24,28)(H,25,29)/t17-,18-,19-/m1/s1
InChIKeyTXHMBQQJIRSTAZ-GUDVDZBRSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 51070988
(3S)-1-butanoyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013762
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 51071042
(3R)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-heptanoylpiperidine-3-carboxamide
CID 93013723
(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 93013795
N-[(1R,2R)-2-benzamidocyclohexyl]-1-propanoylpiperidine-4-carboxamide
CID 51071021
(3S)-1-(2-fluorobenzoyl)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013704
N-[2-(aminomethyl)cyclohexyl]-1-benzoylpiperidine-3-carboxamide
CID 119612151
N-(2-ethylcyclohexyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60553205
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
CID 93013562
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
4-N-[(2R)-2-benzamidocyclohexyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 46103923

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide (CID 93013544) is (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide is O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)CCCl)C1)c1ccccc1.
What is the InChIKey of (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide?
The InChIKey is TXHMBQQJIRSTAZ-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c23-13-12-20(27)26-14-6-9-17(15-26)22(29)25-19-11-5-4-10-18(19)24-21(28)16-7-2-1-3-8-16/h1-3,7-8,17-19H,4-6,9-15H2,(H,24,28)(H,25,29)/t17-,18-,19-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide?
(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide has a molecular weight of 419.95 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 93013544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).