(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide

C16H21N3O4 — CID 94796869

IUPAC(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
SMILESCC(=O)c1ccc(N[C@H](C)C(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-10(16(21)18-13-5-3-4-6-13)17-14-8-7-12(11(2)20)9-15(14)19(22)23/h7-10,13,17H,3-6H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyLJQGCQATCWWSJZ-SNVBAGLBSA-N
MW319.36 g/mol
LogP2.66
Rot. Bonds6

About (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide

(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide (PubChem CID 94796869) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
PubChem CID94796869
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
SMILESCC(=O)c1ccc(N[C@H](C)C(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c1-10(16(21)18-13-5-3-4-6-13)17-14-8-7-12(11(2)20)9-15(14)19(22)23/h7-10,13,17H,3-6H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyLJQGCQATCWWSJZ-SNVBAGLBSA-N
XLogP2.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide (CID 94796869) is (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide is CC(=O)c1ccc(N[C@H](C)C(=O)NC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide?
The InChIKey is LJQGCQATCWWSJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(16(21)18-13-5-3-4-6-13)17-14-8-7-12(11(2)20)9-15(14)19(22)23/h7-10,13,17H,3-6H2,1-2H3,(H,18,21)/t10-/m1/s1.
What are the key properties of (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide?
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide has a molecular weight of 319.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide is sourced from PubChem (CID 94796869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).