3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid

C26H28ClNO2 — CID 67962043

IUPAC3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CC(c2ccc(Cl)cc2)c2ccc(CNCCC(=O)O)cc2)cc1C
InChIInChI=1S/C26H28ClNO2/c1-18-3-4-21(15-19(18)2)16-25(23-9-11-24(27)12-10-23)22-7-5-20(6-8-22)17-28-14-13-26(29)30/h3-12,15,25,28H,13-14,16-17H2,1-2H3,(H,29,30)
InChIKeyRBLDQZLPEJUWMS-UHFFFAOYSA-N
MW421.97 g/mol
LogP5.90
Rot. Bonds9

About 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid (PubChem CID 67962043) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
PubChem CID67962043
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CC(c2ccc(Cl)cc2)c2ccc(CNCCC(=O)O)cc2)cc1C
InChIInChI=1S/C26H28ClNO2/c1-18-3-4-21(15-19(18)2)16-25(23-9-11-24(27)12-10-23)22-7-5-20(6-8-22)17-28-14-13-26(29)30/h3-12,15,25,28H,13-14,16-17H2,1-2H3,(H,29,30)
InChIKeyRBLDQZLPEJUWMS-UHFFFAOYSA-N
XLogP5.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid (CID 67962043) is 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid is Cc1ccc(CC(c2ccc(Cl)cc2)c2ccc(CNCCC(=O)O)cc2)cc1C.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid?
The InChIKey is RBLDQZLPEJUWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-18-3-4-21(15-19(18)2)16-25(23-9-11-24(27)12-10-23)22-7-5-20(6-8-22)17-28-14-13-26(29)30/h3-12,15,25,28H,13-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid has a molecular weight of 421.97 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 67962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).