4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C30H29NO2 — CID 68520532

IUPAC4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H29NO2/c32-30(33)28-18-16-27(17-19-28)29-15-7-13-26(21-29)23-31(22-25-11-5-2-6-12-25)20-8-14-24-9-3-1-4-10-24/h1-7,9-13,15-19,21H,8,14,20,22-23H2,(H,32,33)
InChIKeyWBQQSCVJUOISSP-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.69
Rot. Bonds10

About 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 68520532) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID68520532
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Name4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H29NO2/c32-30(33)28-18-16-27(17-19-28)29-15-7-13-26(21-29)23-31(22-25-11-5-2-6-12-25)20-8-14-24-9-3-1-4-10-24/h1-7,9-13,15-19,21H,8,14,20,22-23H2,(H,32,33)
InChIKeyWBQQSCVJUOISSP-UHFFFAOYSA-N
XLogP6.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
CID 122029435
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68520277
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
N-benzyl-N-[[3-[(dibenzylamino)methyl]phenyl]methyl]-2-phenylethanamine
CID 163873740

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 68520532) is 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is WBQQSCVJUOISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c32-30(33)28-18-16-27(17-19-28)29-15-7-13-26(21-29)23-31(22-25-11-5-2-6-12-25)20-8-14-24-9-3-1-4-10-24/h1-7,9-13,15-19,21H,8,14,20,22-23H2,(H,32,33).
What are the key properties of 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 435.57 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 68520532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).