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

C15H21N3O3 — CID 115936544

IUPAC(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NC)C1
InChIInChI=1S/C15H21N3O3/c1-3-11-6-5-9-17(10-11)15(19)12-7-4-8-13(18(20)21)14(12)16-2/h4,7-8,11,16H,3,5-6,9-10H2,1-2H3
InChIKeyASFXMUXZGANRAA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds4

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

(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone (PubChem CID 115936544) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
PubChem CID115936544
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NC)C1
InChIInChI=1S/C15H21N3O3/c1-3-11-6-5-9-17(10-11)15(19)12-7-4-8-13(18(20)21)14(12)16-2/h4,7-8,11,16H,3,5-6,9-10H2,1-2H3
InChIKeyASFXMUXZGANRAA-UHFFFAOYSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
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-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(3-ethylpiperidin-1-yl)-[2-(methylamino)phenyl]methanone
CID 61377467
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680

Frequently Asked Questions

What is the IUPAC name of (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone (CID 115936544) is (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone is CCC1CCCN(C(=O)c2cccc([N+](=O)[O-])c2NC)C1.
What is the InChIKey of (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is ASFXMUXZGANRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-11-6-5-9-17(10-11)15(19)12-7-4-8-13(18(20)21)14(12)16-2/h4,7-8,11,16H,3,5-6,9-10H2,1-2H3.
What are the key properties of (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone?
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone has a molecular weight of 291.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 115936544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).