3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid

C18H24N2O5 — CID 146136092

IUPAC3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H24N2O5/c1-18(25-2,17(23)24)16(22)20-14-10-8-12(9-11-14)15(21)19-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWMAWBHVKKGMIPH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.18
Rot. Bonds6

About 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid

3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 146136092) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID146136092
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H24N2O5/c1-18(25-2,17(23)24)16(22)20-14-10-8-12(9-11-14)15(21)19-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyWMAWBHVKKGMIPH-UHFFFAOYSA-N
XLogP2.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 2990044
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CID 55820274
4-[(2-amino-2-methylpropanoyl)amino]-N-cyclopropylbenzamide
CID 61265004
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-cycloheptyl-4-(methylamino)benzamide
CID 62165627
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
N-cyclohexyl-4-(propanoylamino)benzamide
CID 977209
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
N-cyclooctyl-4-(propylamino)benzamide
CID 62172072
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid (CID 146136092) is 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is WMAWBHVKKGMIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(25-2,17(23)24)16(22)20-14-10-8-12(9-11-14)15(21)19-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid?
3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylcarbamoyl)anilino]-2-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 146136092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).