2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid

C19H22N2O3 — CID 3932482

IUPAC2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-2-15-10-6-7-11-16(15)21-18(22)12-17(19(23)24)20-13-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGUOSOPFOVFOUAQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.82
Rot. Bonds8

About 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid

2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid (PubChem CID 3932482) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid
PubChem CID3932482
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid
SMILESCCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-2-15-10-6-7-11-16(15)21-18(22)12-17(19(23)24)20-13-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGUOSOPFOVFOUAQ-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid (CID 3932482) is 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid is CCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid?
The InChIKey is GUOSOPFOVFOUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-15-10-6-7-11-16(15)21-18(22)12-17(19(23)24)20-13-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid?
2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(2-ethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3932482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).