4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid

C17H23ClN2O3 — CID 3373129

IUPAC4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NC2CCCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-11-7-8-13(9-14(11)18)20-16(21)10-15(17(22)23)19-12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyCLDUBGVXYDDSRR-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.35
Rot. Bonds6

About 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid

4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 3373129) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid
PubChem CID3373129
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NC2CCCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-11-7-8-13(9-14(11)18)20-16(21)10-15(17(22)23)19-12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyCLDUBGVXYDDSRR-UHFFFAOYSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid (CID 3373129) is 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NC2CCCCC2)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid?
The InChIKey is CLDUBGVXYDDSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11-7-8-13(9-14(11)18)20-16(21)10-15(17(22)23)19-12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid?
4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 338.84 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3373129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).