(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone

C15H21N3O3 — CID 81450867

IUPAC(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2cccc(C)c2[N+](=O)[O-])CCC1N
InChIInChI=1S/C15H21N3O3/c1-3-11-9-17(8-7-13(11)16)15(19)12-6-4-5-10(2)14(12)18(20)21/h4-6,11,13H,3,7-9,16H2,1-2H3
InChIKeyFDMZEHQYUSXDSM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds3

About (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone

(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone (PubChem CID 81450867) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
PubChem CID81450867
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2cccc(C)c2[N+](=O)[O-])CCC1N
InChIInChI=1S/C15H21N3O3/c1-3-11-9-17(8-7-13(11)16)15(19)12-6-4-5-10(2)14(12)18(20)21/h4-6,11,13H,3,7-9,16H2,1-2H3
InChIKeyFDMZEHQYUSXDSM-UHFFFAOYSA-N
XLogP2.10
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
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

(4-amino-3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 81457202
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(4-amino-3-ethylpiperidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 81458540
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-methyl-2-nitrophenyl)methanone
CID 61234416
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The IUPAC name of (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone (CID 81450867) is (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone is CCC1CN(C(=O)c2cccc(C)c2[N+](=O)[O-])CCC1N.
What is the InChIKey of (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The InChIKey is FDMZEHQYUSXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-11-9-17(8-7-13(11)16)15(19)12-6-4-5-10(2)14(12)18(20)21/h4-6,11,13H,3,7-9,16H2,1-2H3.
What are the key properties of (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 81450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).