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

C25H33N5O — CID 20813971

IUPAC1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCNCc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H33N5O/c1-17(2)12-13-28-21-11-10-19(15-26-5)14-20(21)27-24(28)16-29-22-8-6-7-9-23(22)30(18(3)4)25(29)31/h6-11,14,17-18,26H,12-13,15-16H2,1-5H3
InChIKeyJHWLJPVSMWUADF-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.55
Rot. Bonds8

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

1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813971) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813971
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCNCc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H33N5O/c1-17(2)12-13-28-21-11-10-19(15-26-5)14-20(21)27-24(28)16-29-22-8-6-7-9-23(22)30(18(3)4)25(29)31/h6-11,14,17-18,26H,12-13,15-16H2,1-5H3
InChIKeyJHWLJPVSMWUADF-UHFFFAOYSA-N
XLogP4.55
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813971) is 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CNCc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C.
What is the InChIKey of 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is JHWLJPVSMWUADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-17(2)12-13-28-21-11-10-19(15-26-5)14-20(21)27-24(28)16-29-22-8-6-7-9-23(22)30(18(3)4)25(29)31/h6-11,14,17-18,26H,12-13,15-16H2,1-5H3.
What are the key properties of 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 419.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylaminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).