N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide

C19H27N3O4 — CID 60608535

IUPACN-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O4/c1-2-3-4-7-12-20-18(23)15-9-8-13-21(14-15)19(24)16-10-5-6-11-17(16)22(25)26/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H,20,23)
InChIKeyLPCUBLKYVNFARP-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.14
Rot. Bonds8

About N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide

N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 60608535) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID60608535
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O4/c1-2-3-4-7-12-20-18(23)15-9-8-13-21(14-15)19(24)16-10-5-6-11-17(16)22(25)26/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H,20,23)
InChIKeyLPCUBLKYVNFARP-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.14
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-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 49431649
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
N-(6-methyl-2-pyridinyl)-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 55815492
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3R)-N-butyl-1-[4-[(2-chlorobenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 92729025
N-butyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053418

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide (CID 60608535) is N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide is CCCCCCNC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is LPCUBLKYVNFARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-4-7-12-20-18(23)15-9-8-13-21(14-15)19(24)16-10-5-6-11-17(16)22(25)26/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H,20,23).
What are the key properties of N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide?
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 60608535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).