4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

C19H26N2O4 — CID 119107564

IUPAC4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-13(22)20-15-9-6-10-16(11-15)21-18(25)19(2,12-17(23)24)14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyFHSSHKWASSBBLG-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.64
Rot. Bonds6

About 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid

4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (PubChem CID 119107564) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
PubChem CID119107564
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-13(22)20-15-9-6-10-16(11-15)21-18(25)19(2,12-17(23)24)14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyFHSSHKWASSBBLG-UHFFFAOYSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
CID 119107588
3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid
CID 119126026
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid (CID 119107564) is 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is CC(=O)Nc1cccc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
The InChIKey is FHSSHKWASSBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(22)20-15-9-6-10-16(11-15)21-18(25)19(2,12-17(23)24)14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid?
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).