2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid

C29H27NO2 — CID 19868014

IUPAC2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H27NO2/c1-29(28(31)32,25-15-9-4-10-16-25)26-17-19-27(20-18-26)30(21-23-11-5-2-6-12-23)22-24-13-7-3-8-14-24/h2-20H,21-22H2,1H3,(H,31,32)
InChIKeyBHFPKPZGUHOPGW-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.28
Rot. Bonds8

About 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid

2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid (PubChem CID 19868014) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
PubChem CID19868014
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Name2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H27NO2/c1-29(28(31)32,25-15-9-4-10-16-25)26-17-19-27(20-18-26)30(21-23-11-5-2-6-12-23)22-24-13-7-3-8-14-24/h2-20H,21-22H2,1H3,(H,31,32)
InChIKeyBHFPKPZGUHOPGW-UHFFFAOYSA-N
XLogP6.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid?
The IUPAC name of 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid (CID 19868014) is 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid is CC(C(=O)O)(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid?
The InChIKey is BHFPKPZGUHOPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO2/c1-29(28(31)32,25-15-9-4-10-16-25)26-17-19-27(20-18-26)30(21-23-11-5-2-6-12-23)22-24-13-7-3-8-14-24/h2-20H,21-22H2,1H3,(H,31,32).
What are the key properties of 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid?
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid has a molecular weight of 421.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 19868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).