[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C14H19N3O3 — CID 115548215

IUPAC[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCNc1cccc(C(=O)N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-6-3-4-9-16(10)14(18)11-7-5-8-12(15-2)13(11)17(19)20/h5,7-8,10,15H,3-4,6,9H2,1-2H3
InChIKeySUZNZQJPEPTFQK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds3

About [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 115548215) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID115548215
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCNc1cccc(C(=O)N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-6-3-4-9-16(10)14(18)11-7-5-8-12(15-2)13(11)17(19)20/h5,7-8,10,15H,3-4,6,9H2,1-2H3
InChIKeySUZNZQJPEPTFQK-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

3-methyl-4-[3-(methylamino)-2-nitrobenzoyl]piperazin-2-one
CID 115549047
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
[3-(methylamino)-2-nitrophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115549246
(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115549496
N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
CID 7484559
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzamide
CID 114540639
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
(3-amino-2-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40788930

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 115548215) is [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CNc1cccc(C(=O)N2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is SUZNZQJPEPTFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-6-3-4-9-16(10)14(18)11-7-5-8-12(15-2)13(11)17(19)20/h5,7-8,10,15H,3-4,6,9H2,1-2H3.
What are the key properties of [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 277.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 115548215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).