4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C27H29N7O2 — CID 23551470

IUPAC4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(/C(N)=N/O)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)35)17-19-11-13-20(14-12-19)26(28)30-36/h3-14,36H,15-18H2,1-2H3,(H2,28,30)
InChIKeyRZFKAGRTROPYGD-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.91
Rot. Bonds8

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

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 23551470) 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]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID23551470
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]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(/C(N)=N/O)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)35)17-19-11-13-20(14-12-19)26(28)30-36/h3-14,36H,15-18H2,1-2H3,(H2,28,30)
InChIKeyRZFKAGRTROPYGD-UHFFFAOYSA-N
XLogP2.91
TPSA106.60 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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 74062106
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
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
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
2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 114526601
1-[(4-methylphenyl)methyl]-3-[[1-[2-(tetrazol-1-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 23551371
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
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
1-ethyl-3-[[1-(2-hydroxy-2-phenylethyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 11567786

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 23551470) is 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(/C(N)=N/O)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RZFKAGRTROPYGD-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)35)17-19-11-13-20(14-12-19)26(28)30-36/h3-14,36H,15-18H2,1-2H3,(H2,28,30).
What are the key properties of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 483.58 g/mol, XLogP of 2.91, 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]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 23551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).