2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one

C15H21N3O3 — CID 115571726

IUPAC2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C15H21N3O3/c1-11-10-13(18(20)21)6-7-14(11)16-12(2)15(19)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9H2,1-2H3
InChIKeyZWLKZQYLAMMDSH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.72
Rot. Bonds4

About 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one

2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one (PubChem CID 115571726) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
PubChem CID115571726
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C15H21N3O3/c1-11-10-13(18(20)21)6-7-14(11)16-12(2)15(19)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9H2,1-2H3
InChIKeyZWLKZQYLAMMDSH-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718
2-(2-methyl-4-nitroanilino)-N-(2-methylpropyl)propanamide
CID 115573864
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
N-(2-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one (CID 115571726) is 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one is Cc1cc([N+](=O)[O-])ccc1NC(C)C(=O)N1CCCCC1.
What is the InChIKey of 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The InChIKey is ZWLKZQYLAMMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-10-13(18(20)21)6-7-14(11)16-12(2)15(19)17-8-4-3-5-9-17/h6-7,10,12,16H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 115571726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).