3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid

C25H23N5O3 — CID 54108331

IUPAC3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H23N5O3/c1-2-14-30(24(31)19-6-5-7-20(15-19)25(32)33)16-17-10-12-18(13-11-17)21-8-3-4-9-22(21)23-26-28-29-27-23/h3-13,15H,2,14,16H2,1H3,(H,32,33)(H,26,27,28,29)
InChIKeyNFHZKSHZSAXDJT-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.28
Rot. Bonds8

About 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid

3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid (PubChem CID 54108331) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
PubChem CID54108331
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H23N5O3/c1-2-14-30(24(31)19-6-5-7-20(15-19)25(32)33)16-17-10-12-18(13-11-17)21-8-3-4-9-22(21)23-26-28-29-27-23/h3-13,15H,2,14,16H2,1H3,(H,32,33)(H,26,27,28,29)
InChIKeyNFHZKSHZSAXDJT-UHFFFAOYSA-N
XLogP4.28
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 66688788
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide
CID 54543977
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208

Frequently Asked Questions

What is the IUPAC name of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid (CID 54108331) is 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid?
The InChIKey is NFHZKSHZSAXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-14-30(24(31)19-6-5-7-20(15-19)25(32)33)16-17-10-12-18(13-11-17)21-8-3-4-9-22(21)23-26-28-29-27-23/h3-13,15H,2,14,16H2,1H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid?
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54108331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).