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

C18H25N3O4 — CID 60616560

IUPACN-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C18H25N3O4/c1-3-4-9-19-17(22)14-6-5-10-20(12-14)18(23)16-8-7-15(21(24)25)11-13(16)2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,22)
InChIKeyGEIYBHCUJJIWSO-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.67
Rot. Bonds6

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

N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 60616560) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID60616560
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C18H25N3O4/c1-3-4-9-19-17(22)14-6-5-10-20(12-14)18(23)16-8-7-15(21(24)25)11-13(16)2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,22)
InChIKeyGEIYBHCUJJIWSO-UHFFFAOYSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.67
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-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
N-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide (CID 60616560) is N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1.
What is the InChIKey of N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is GEIYBHCUJJIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-4-9-19-17(22)14-6-5-10-20(12-14)18(23)16-8-7-15(21(24)25)11-13(16)2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,22).
What are the key properties of N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide?
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.67, 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-methyl-4-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 60616560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).