[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C15H21N3O3 — CID 62680478

IUPAC[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCCNc1cc(C(=O)N2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-3-16-13-10-12(7-8-14(13)18(20)21)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3
InChIKeyABYMQJAVIJIYLM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.04
Rot. Bonds4

About [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 62680478) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID62680478
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCCNc1cc(C(=O)N2CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-3-16-13-10-12(7-8-14(13)18(20)21)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3
InChIKeyABYMQJAVIJIYLM-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941605
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
CID 62680319

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 62680478) is [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CCNc1cc(C(=O)N2CCCCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is ABYMQJAVIJIYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-16-13-10-12(7-8-14(13)18(20)21)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3.
What are the key properties of [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 62680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).