(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

C14H19N3O3 — CID 99970167

IUPAC(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(C)C1
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)15-14(18)11-4-3-7-16(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyVEAXDHMMNYVGEI-NSHDSACASA-N
MW277.32 g/mol
LogP2.18
Rot. Bonds3

About (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide

(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (PubChem CID 99970167) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
PubChem CID99970167
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(C)C1
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)15-14(18)11-4-3-7-16(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,18)/t11-/m0/s1
InChIKeyVEAXDHMMNYVGEI-NSHDSACASA-N
XLogP2.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
(3R)-1-(furan-3-carbonyl)-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 30804053
N-(2-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
2-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-nitroaniline
CID 43718443
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 41302269
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55522382
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide (CID 99970167) is (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(C)C1.
What is the InChIKey of (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is VEAXDHMMNYVGEI-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)15-14(18)11-4-3-7-16(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide?
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 99970167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).