N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide

C17H22ClN3O4 — CID 49407220

IUPACN-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H22ClN3O4/c1-2-3-8-19-16(22)12-5-4-9-20(11-12)17(23)14-7-6-13(21(24)25)10-15(14)18/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,22)
InChIKeyACUHPJRDGUVVRF-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.02
Rot. Bonds6

About N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide

N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 49407220) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID49407220
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C17H22ClN3O4/c1-2-3-8-19-16(22)12-5-4-9-20(11-12)17(23)14-7-6-13(21(24)25)10-15(14)18/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,22)
InChIKeyACUHPJRDGUVVRF-UHFFFAOYSA-N
XLogP3.02
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(3S)-1-(2-chlorobenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94082332

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide (CID 49407220) is N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is ACUHPJRDGUVVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-2-3-8-19-16(22)12-5-4-9-20(11-12)17(23)14-7-6-13(21(24)25)10-15(14)18/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,22).
What are the key properties of N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide?
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 367.83 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 49407220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).