1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one

C29H29N7O2 — CID 23551414

IUPAC1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one
SMILESCc1nc(-c2ccc(Cn3c(=O)n(Cc4nc5ccccc5n4CCN(C)C)c4ccccc43)cc2)no1
InChIInChI=1S/C29H29N7O2/c1-20-30-28(32-38-20)22-14-12-21(13-15-22)18-35-25-10-6-7-11-26(25)36(29(35)37)19-27-31-23-8-4-5-9-24(23)34(27)17-16-33(2)3/h4-15H,16-19H2,1-3H3
InChIKeyIWTWBTJYHFMLJV-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.17
Rot. Bonds8

About 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one

1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one (PubChem CID 23551414) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one
PubChem CID23551414
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one
SMILESCc1nc(-c2ccc(Cn3c(=O)n(Cc4nc5ccccc5n4CCN(C)C)c4ccccc43)cc2)no1
InChIInChI=1S/C29H29N7O2/c1-20-30-28(32-38-20)22-14-12-21(13-15-22)18-35-25-10-6-7-11-26(25)36(29(35)37)19-27-31-23-8-4-5-9-24(23)34(27)17-16-33(2)3/h4-15H,16-19H2,1-3H3
InChIKeyIWTWBTJYHFMLJV-UHFFFAOYSA-N
XLogP4.17
TPSA86.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 23551470
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 74062106
1-[(4-methylphenyl)methyl]-3-[[1-[2-(tetrazol-1-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 23551371
ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
CID 23551525
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
N,N-dimethyl-2-(2-methylbenzimidazol-1-yl)ethanamine;ethane
CID 144946605
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid
CID 23516975
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
CID 67991536
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one?
The IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one (CID 23551414) is 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one is Cc1nc(-c2ccc(Cn3c(=O)n(Cc4nc5ccccc5n4CCN(C)C)c4ccccc43)cc2)no1.
What is the InChIKey of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one?
The InChIKey is IWTWBTJYHFMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-20-30-28(32-38-20)22-14-12-21(13-15-22)18-35-25-10-6-7-11-26(25)36(29(35)37)19-27-31-23-8-4-5-9-24(23)34(27)17-16-33(2)3/h4-15H,16-19H2,1-3H3.
What are the key properties of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one?
1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one has a molecular weight of 507.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 23551414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).