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

C25H26N6O — CID 68517977

IUPAC1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H26N6O/c1-2-3-17-31(25(32)26-21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24-27-29-30-28-24/h4-16H,2-3,17-18H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyPRLZJYZHZRFPHM-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.37
Rot. Bonds8

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

1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (PubChem CID 68517977) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
PubChem CID68517977
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H26N6O/c1-2-3-17-31(25(32)26-21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24-27-29-30-28-24/h4-16H,2-3,17-18H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyPRLZJYZHZRFPHM-UHFFFAOYSA-N
XLogP5.37
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
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
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
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]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
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (CID 68517977) is 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The InChIKey is PRLZJYZHZRFPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-2-3-17-31(25(32)26-21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24-27-29-30-28-24/h4-16H,2-3,17-18H2,1H3,(H,26,32)(H,27,28,29,30).
What are the key properties of 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea has a molecular weight of 426.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 68517977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).