(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide

C14H19N3O3 — CID 81124426

IUPAC(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-2-10-5-6-12(8-13(10)17(19)20)16-14(18)11-4-3-7-15-9-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyXVCFVODGQAWFIN-NSHDSACASA-N
MW277.32 g/mol
LogP2.10
Rot. Bonds4

About (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide

(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide (PubChem CID 81124426) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide
PubChem CID81124426
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-2-10-5-6-12(8-13(10)17(19)20)16-14(18)11-4-3-7-15-9-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyXVCFVODGQAWFIN-NSHDSACASA-N
XLogP2.10
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
N-(3-chloro-4-nitrophenyl)piperidine-3-carboxamide
CID 82864995
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
(3R)-N-[4-(diethylamino)phenyl]piperidine-3-carboxamide
CID 28807399
N-[4-(propylsulfonylamino)phenyl]piperidine-3-carboxamide
CID 119306484
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
(3R)-N-(3-ethoxy-4-methoxyphenyl)piperidine-3-carboxamide
CID 81124200
2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 107795041
N-(1H-indol-5-yl)piperidine-3-carboxamide
CID 61248015
2-methyl-5-(piperidine-3-carbonylamino)benzoic acid
CID 63653513
N-(2-ethylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265832
N-[3-(dimethylamino)-4-methylphenyl]piperidine-3-carboxamide
CID 115377234

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide (CID 81124426) is (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide is CCc1ccc(NC(=O)[C@H]2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is XVCFVODGQAWFIN-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-10-5-6-12(8-13(10)17(19)20)16-14(18)11-4-3-7-15-9-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide?
(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 81124426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).