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

C25H30N8O — CID 23551340

IUPAC1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCc3nn[nH]n3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C25H30N8O/c1-18(2)14-16-31-20-10-4-3-9-19(20)26-24(31)17-33-22-12-6-5-11-21(22)32(25(33)34)15-8-7-13-23-27-29-30-28-23/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,27,28,29,30)
InChIKeyRQBDCJRIFJHGMP-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.78
Rot. Bonds10

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

1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one (PubChem CID 23551340) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one
PubChem CID23551340
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCc3nn[nH]n3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C25H30N8O/c1-18(2)14-16-31-20-10-4-3-9-19(20)26-24(31)17-33-22-12-6-5-11-21(22)32(25(33)34)15-8-7-13-23-27-29-30-28-23/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,27,28,29,30)
InChIKeyRQBDCJRIFJHGMP-UHFFFAOYSA-N
XLogP3.78
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one?
The IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one (CID 23551340) is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one.
What is the SMILES notation for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one?
The canonical SMILES for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(CCCCc3nn[nH]n3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one?
The InChIKey is RQBDCJRIFJHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-18(2)14-16-31-20-10-4-3-9-19(20)26-24(31)17-33-22-12-6-5-11-21(22)32(25(33)34)15-8-7-13-23-27-29-30-28-23/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one?
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-[4-(2H-tetrazol-5-yl)butyl]benzimidazol-2-one is sourced from PubChem (CID 23551340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).