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

C33H34N6O — CID 68517868

IUPAC1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N6O/c1-2-3-22-39(33(40)34-23-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27)24-25-18-20-28(21-19-25)29-16-10-11-17-30(29)32-35-37-38-36-32/h4-21,31H,2-3,22-24H2,1H3,(H,34,40)(H,35,36,37,38)
InChIKeyIHUSOJYDTMEDRP-UHFFFAOYSA-N
MW530.68 g/mol
LogP6.68
Rot. Bonds11

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

1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (PubChem CID 68517868) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
PubChem CID68517868
Molecular FormulaC33H34N6O
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Name1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N6O/c1-2-3-22-39(33(40)34-23-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27)24-25-18-20-28(21-19-25)29-16-10-11-17-30(29)32-35-37-38-36-32/h4-21,31H,2-3,22-24H2,1H3,(H,34,40)(H,35,36,37,38)
InChIKeyIHUSOJYDTMEDRP-UHFFFAOYSA-N
XLogP6.68
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
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]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
N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165909
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
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
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (CID 68517868) is 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The InChIKey is IHUSOJYDTMEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-2-3-22-39(33(40)34-23-31(26-12-6-4-7-13-26)27-14-8-5-9-15-27)24-25-18-20-28(21-19-25)29-16-10-11-17-30(29)32-35-37-38-36-32/h4-21,31H,2-3,22-24H2,1H3,(H,34,40)(H,35,36,37,38).
What are the key properties of 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea has a molecular weight of 530.68 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 68517868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).