1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C23H27BrN4O — CID 20813998

IUPAC1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(Br)ccc21
InChIInChI=1S/C23H27BrN4O/c1-15(2)11-12-26-19-10-9-17(24)13-18(19)25-22(26)14-27-20-7-5-6-8-21(20)28(16(3)4)23(27)29/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyUNNMBZLBXHLAKH-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.59
Rot. Bonds6

About 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813998) has the molecular formula C23H27BrN4O and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813998
Molecular FormulaC23H27BrN4O
Molecular Weight455.40 g/mol
Exact Mass454.14
IUPAC Name1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(Br)ccc21
InChIInChI=1S/C23H27BrN4O/c1-15(2)11-12-26-19-10-9-17(24)13-18(19)25-22(26)14-27-20-7-5-6-8-21(20)28(16(3)4)23(27)29/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKeyUNNMBZLBXHLAKH-UHFFFAOYSA-N
XLogP5.59
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813998) is 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(Br)ccc21.
What is the InChIKey of 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is UNNMBZLBXHLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O/c1-15(2)11-12-26-19-10-9-17(24)13-18(19)25-22(26)14-27-20-7-5-6-8-21(20)28(16(3)4)23(27)29/h5-10,13,15-16H,11-12,14H2,1-4H3.
What are the key properties of 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 455.40 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).