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

C32H38N8O — CID 15662000

IUPAC1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
SMILESCCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H38N8O/c1-4-6-10-20-39(32(41)33-3)25-18-19-29-28(21-25)34-30(13-7-5-2)40(29)22-23-14-16-24(17-15-23)26-11-8-9-12-27(26)31-35-37-38-36-31/h8-9,11-12,14-19,21H,4-7,10,13,20,22H2,1-3H3,(H,33,41)(H,35,36,37,38)
InChIKeyYCTIYYICCMNMPH-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.61
Rot. Bonds12

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

1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea (PubChem CID 15662000) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea.

Molecular Properties

Compound Name1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
PubChem CID15662000
Molecular FormulaC32H38N8O
Molecular Weight550.71 g/mol
Exact Mass550.32
IUPAC Name1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
SMILESCCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H38N8O/c1-4-6-10-20-39(32(41)33-3)25-18-19-29-28(21-25)34-30(13-7-5-2)40(29)22-23-14-16-24(17-15-23)26-11-8-9-12-27(26)31-35-37-38-36-31/h8-9,11-12,14-19,21H,4-7,10,13,20,22H2,1-3H3,(H,33,41)(H,35,36,37,38)
InChIKeyYCTIYYICCMNMPH-UHFFFAOYSA-N
XLogP6.61
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
CID 67733327
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-butyl-6-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 10414314
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 67530008
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-butyl-N-(2-hydroxycyclohexyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 15661987

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea?
The IUPAC name of 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea (CID 15662000) is 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea.
What is the SMILES notation for 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea?
The canonical SMILES for 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea is CCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea?
The InChIKey is YCTIYYICCMNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O/c1-4-6-10-20-39(32(41)33-3)25-18-19-29-28(21-25)34-30(13-7-5-2)40(29)22-23-14-16-24(17-15-23)26-11-8-9-12-27(26)31-35-37-38-36-31/h8-9,11-12,14-19,21H,4-7,10,13,20,22H2,1-3H3,(H,33,41)(H,35,36,37,38).
What are the key properties of 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea?
1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea has a molecular weight of 550.71 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea is sourced from PubChem (CID 15662000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).