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

C24H31N5O — CID 11675820

IUPAC1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H31N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15,25H2,1-4H3
InChIKeyOQUBSWRUKJNEKC-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.29
Rot. Bonds7

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

1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 11675820) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID11675820
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H31N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15,25H2,1-4H3
InChIKeyOQUBSWRUKJNEKC-UHFFFAOYSA-N
XLogP4.29
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 11675820) is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-(aminomethyl)-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(CN)ccc21.
What is the InChIKey of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is OQUBSWRUKJNEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15,25H2,1-4H3.
What are the key properties of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 405.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 11675820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).