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

C18H19ClN2O3 — CID 3683572

IUPAC2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyLUXLIWRAEZJBJX-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.22
Rot. Bonds7

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

2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid (PubChem CID 3683572) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
PubChem CID3683572
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyLUXLIWRAEZJBJX-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid (CID 3683572) is 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The InChIKey is LUXLIWRAEZJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).