3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid

C18H24N2O5 — CID 119107589

IUPAC3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-12-10-14(20(24)25)8-9-15(12)19-17(23)18(2,11-16(21)22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyYAJAUMOUHPLTBW-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.90
Rot. Bonds6

About 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid

3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid (PubChem CID 119107589) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
PubChem CID119107589
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C18H24N2O5/c1-12-10-14(20(24)25)8-9-15(12)19-17(23)18(2,11-16(21)22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyYAJAUMOUHPLTBW-UHFFFAOYSA-N
XLogP3.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
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-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
N-cyclohexyl-3-methyl-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55917998
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid
CID 119126026
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
CID 99716529
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid (CID 119107589) is 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is YAJAUMOUHPLTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12-10-14(20(24)25)8-9-15(12)19-17(23)18(2,11-16(21)22)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid?
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 119107589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).