1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea

C31H30N6O — CID 68519469

IUPAC1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30N6O/c1-2-3-21-37(31(38)32-27-19-17-25(18-20-27)24-9-5-4-6-10-24)22-23-13-15-26(16-14-23)28-11-7-8-12-29(28)30-33-35-36-34-30/h4-20H,2-3,21-22H2,1H3,(H,32,38)(H,33,34,35,36)
InChIKeyBBDLPNYAVLBTGX-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.03
Rot. Bonds9

About 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea

1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (PubChem CID 68519469) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
PubChem CID68519469
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H30N6O/c1-2-3-21-37(31(38)32-27-19-17-25(18-20-27)24-9-5-4-6-10-24)22-23-13-15-26(16-14-23)28-11-7-8-12-29(28)30-33-35-36-34-30/h4-20H,2-3,21-22H2,1H3,(H,32,38)(H,33,34,35,36)
InChIKeyBBDLPNYAVLBTGX-UHFFFAOYSA-N
XLogP7.03
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1-butyl-3-(3-ethylphenyl)-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]urea
CID 68519546
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
CID 68520279
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
CID 69297627
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139633021
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (CID 68519469) is 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The InChIKey is BBDLPNYAVLBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c1-2-3-21-37(31(38)32-27-19-17-25(18-20-27)24-9-5-4-6-10-24)22-23-13-15-26(16-14-23)28-11-7-8-12-29(28)30-33-35-36-34-30/h4-20H,2-3,21-22H2,1H3,(H,32,38)(H,33,34,35,36).
What are the key properties of 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea has a molecular weight of 502.62 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 68519469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).