N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide

C16H23N3O3 — CID 49431649

IUPACN-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O3/c1-2-3-10-17-16(20)13-7-6-11-18(12-13)14-8-4-5-9-15(14)19(21)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,20)
InChIKeyYJZMRYCBVSSETC-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.73
Rot. Bonds6

About N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide

N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide (PubChem CID 49431649) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
PubChem CID49431649
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O3/c1-2-3-10-17-16(20)13-7-6-11-18(12-13)14-8-4-5-9-15(14)19(21)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,20)
InChIKeyYJZMRYCBVSSETC-UHFFFAOYSA-N
XLogP2.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.73
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-(5-nitroquinolin-8-yl)piperidine-3-carboxamide
CID 49431600
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
N-butyl-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 49431629
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide (CID 49431649) is N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is YJZMRYCBVSSETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-2-3-10-17-16(20)13-7-6-11-18(12-13)14-8-4-5-9-15(14)19(21)22/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,17,20).
What are the key properties of N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide?
N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 2.73, 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-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 49431649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).