2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid

C25H25N5O2 — CID 15657980

IUPAC2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C25H25N5O2/c1-2-3-16-30(23-11-7-6-10-22(23)25(31)32)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyAIDAQRUVMZKJKZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.04
Rot. Bonds9

About 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid

2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid (PubChem CID 15657980) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
PubChem CID15657980
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C25H25N5O2/c1-2-3-16-30(23-11-7-6-10-22(23)25(31)32)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyAIDAQRUVMZKJKZ-UHFFFAOYSA-N
XLogP5.04
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
8-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrido[2,3-b]pyrazine-7-carboxylic acid
CID 67874119
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
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]pyridine-3-sulfonic acid
CID 19791774
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758
1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
CID 139665749

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The IUPAC name of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid (CID 15657980) is 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The canonical SMILES for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The InChIKey is AIDAQRUVMZKJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-3-16-30(23-11-7-6-10-22(23)25(31)32)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid has a molecular weight of 427.51 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 15657980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).