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

C19H29ClN2O3 — CID 18581046

IUPAC4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C19H29ClN2O3/c1-4-6-8-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-7-9-15(20)13(16)3/h7,9-10,14,17,21H,4-6,8,11-12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQRMKBDWTNVPES-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.24
Rot. Bonds11

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

4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid (PubChem CID 18581046) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
PubChem CID18581046
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)CNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C19H29ClN2O3/c1-4-6-8-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-7-9-15(20)13(16)3/h7,9-10,14,17,21H,4-6,8,11-12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQRMKBDWTNVPES-UHFFFAOYSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid (CID 18581046) is 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid is CCCCC(CC)CNC(CC(=O)Nc1cccc(Cl)c1C)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
The InChIKey is AQRMKBDWTNVPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-4-6-8-14(5-2)12-21-17(19(24)25)11-18(23)22-16-10-7-9-15(20)13(16)3/h7,9-10,14,17,21H,4-6,8,11-12H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid?
4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid has a molecular weight of 368.91 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-2-(2-ethylhexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).