4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

C30H35NO3 — CID 11583824

IUPAC4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCC(CCC)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C30H35NO3/c1-3-8-28(9-4-2)31(29(32)21-14-23-10-6-5-7-11-23)22-24-12-15-25(16-13-24)26-17-19-27(20-18-26)30(33)34/h5-7,10-13,15-20,28H,3-4,8-9,14,21-22H2,1-2H3,(H,33,34)
InChIKeyXRABSEVWIZMWOB-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.98
Rot. Bonds12

About 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11583824) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID11583824
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCC(CCC)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C30H35NO3/c1-3-8-28(9-4-2)31(29(32)21-14-23-10-6-5-7-11-23)22-24-12-15-25(16-13-24)26-17-19-27(20-18-26)30(33)34/h5-7,10-13,15-20,28H,3-4,8-9,14,21-22H2,1-2H3,(H,33,34)
InChIKeyXRABSEVWIZMWOB-UHFFFAOYSA-N
XLogP6.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
CID 23662255
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2S)-2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100522142
2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butylbutanamide
CID 132706623
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylpropanamide
CID 132655615
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
N-benzyl-N-butan-2-ylbutanamide
CID 60717440
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (CID 11583824) is 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is CCCC(CCC)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is XRABSEVWIZMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-3-8-28(9-4-2)31(29(32)21-14-23-10-6-5-7-11-23)22-24-12-15-25(16-13-24)26-17-19-27(20-18-26)30(33)34/h5-7,10-13,15-20,28H,3-4,8-9,14,21-22H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 457.61 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).