2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid

C26H27ClN2O3 — CID 67538796

IUPAC2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCc1cc(-c2cccc(NC(C)c3ccc(Cl)cc3)c2)ccc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C26H27ClN2O3/c1-16-14-21(10-13-24(16)25(30)29(4)18(3)26(31)32)20-6-5-7-23(15-20)28-17(2)19-8-11-22(27)12-9-19/h5-15,17-18,28H,1-4H3,(H,31,32)
InChIKeyAQLKYJCMOCAUSY-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.03
Rot. Bonds7

About 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid

2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 67538796) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
PubChem CID67538796
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCc1cc(-c2cccc(NC(C)c3ccc(Cl)cc3)c2)ccc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C26H27ClN2O3/c1-16-14-21(10-13-24(16)25(30)29(4)18(3)26(31)32)20-6-5-7-23(15-20)28-17(2)19-8-11-22(27)12-9-19/h5-15,17-18,28H,1-4H3,(H,31,32)
InChIKeyAQLKYJCMOCAUSY-UHFFFAOYSA-N
XLogP6.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic 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 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid (CID 67538796) is 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid is Cc1cc(-c2cccc(NC(C)c3ccc(Cl)cc3)c2)ccc1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is AQLKYJCMOCAUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-16-14-21(10-13-24(16)25(30)29(4)18(3)26(31)32)20-6-5-7-23(15-20)28-17(2)19-8-11-22(27)12-9-19/h5-15,17-18,28H,1-4H3,(H,31,32).
What are the key properties of 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid?
2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 450.97 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 67538796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).