4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide

C27H29N7O2 — CID 23551468

IUPAC4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)NN)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H29N7O2/c1-31(2)15-16-32-22-8-4-3-7-21(22)29-25(32)18-34-24-10-6-5-9-23(24)33(27(34)36)17-19-11-13-20(14-12-19)26(35)30-28/h3-14H,15-18,28H2,1-2H3,(H,30,35)
InChIKeyOEFDIBLDYAPXRL-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.41
Rot. Bonds8

About 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide (PubChem CID 23551468) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide.

Molecular Properties

Compound Name4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
PubChem CID23551468
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)NN)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H29N7O2/c1-31(2)15-16-32-22-8-4-3-7-21(22)29-25(32)18-34-24-10-6-5-9-23(24)33(27(34)36)17-19-11-13-20(14-12-19)26(35)30-28/h3-14H,15-18,28H2,1-2H3,(H,30,35)
InChIKeyOEFDIBLDYAPXRL-UHFFFAOYSA-N
XLogP2.41
TPSA103.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[[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
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
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
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
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
1-[(4-methylphenyl)methyl]-3-[[1-[2-(tetrazol-1-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 23551371
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
N-[[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methyl]acetamide
CID 52904872

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide?
The IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide (CID 23551468) is 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide.
What is the SMILES notation for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide?
The canonical SMILES for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide is CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)NN)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide?
The InChIKey is OEFDIBLDYAPXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-31(2)15-16-32-22-8-4-3-7-21(22)29-25(32)18-34-24-10-6-5-9-23(24)33(27(34)36)17-19-11-13-20(14-12-19)26(35)30-28/h3-14H,15-18,28H2,1-2H3,(H,30,35).
What are the key properties of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide?
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide has a molecular weight of 483.58 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 23551468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).