1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C24H30N4O2 — CID 20813981

IUPAC1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CO)cccc21
InChIInChI=1S/C24H30N4O2/c1-16(2)12-13-26-21-11-7-8-18(15-29)23(21)25-22(26)14-27-19-9-5-6-10-20(19)28(17(3)4)24(27)30/h5-11,16-17,29H,12-15H2,1-4H3
InChIKeyILKXCAVLGQOGLG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.32
Rot. Bonds7

About 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813981) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813981
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CO)cccc21
InChIInChI=1S/C24H30N4O2/c1-16(2)12-13-26-21-11-7-8-18(15-29)23(21)25-22(26)14-27-19-9-5-6-10-20(19)28(17(3)4)24(27)30/h5-11,16-17,29H,12-15H2,1-4H3
InChIKeyILKXCAVLGQOGLG-UHFFFAOYSA-N
XLogP4.32
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813981) is 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CO)cccc21.
What is the InChIKey of 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is ILKXCAVLGQOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(2)12-13-26-21-11-7-8-18(15-29)23(21)25-22(26)14-27-19-9-5-6-10-20(19)28(17(3)4)24(27)30/h5-11,16-17,29H,12-15H2,1-4H3.
What are the key properties of 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).