[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone

C14H19N3O3 — CID 62534652

IUPAC[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
SMILESCNC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2C)C1
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)14(18)16-7-3-4-11(9-16)15-2/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyGBZPPQUVZFIGNJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds3

About [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone

[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone (PubChem CID 62534652) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
PubChem CID62534652
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
SMILESCNC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2C)C1
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)14(18)16-7-3-4-11(9-16)15-2/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyGBZPPQUVZFIGNJ-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(5-fluoro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492604
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885
4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
N-cyclopropyl-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119490233
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(2,4-dimethylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535810
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489922

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone (CID 62534652) is [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone is CNC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2C)C1.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is GBZPPQUVZFIGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-5-6-12(17(19)20)8-13(10)14(18)16-7-3-4-11(9-16)15-2/h5-6,8,11,15H,3-4,7,9H2,1-2H3.
What are the key properties of [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone?
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 62534652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).