1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one

C25H22N4O2 — CID 23551356

IUPAC1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one
SMILESCCn1c(=O)n(Cc2nc3ccccc3n2CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N4O2/c1-2-27-21-14-8-9-15-22(21)29(25(27)31)17-24-26-19-12-6-7-13-20(19)28(24)16-23(30)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3
InChIKeyRNAYJGZKYUZQEJ-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.10
Rot. Bonds6

About 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one

1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one (PubChem CID 23551356) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one
PubChem CID23551356
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one
SMILESCCn1c(=O)n(Cc2nc3ccccc3n2CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N4O2/c1-2-27-21-14-8-9-15-22(21)29(25(27)31)17-24-26-19-12-6-7-13-20(19)28(24)16-23(30)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3
InChIKeyRNAYJGZKYUZQEJ-UHFFFAOYSA-N
XLogP4.10
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Lisavanbulin
CID 45259014
Avanbulin
CID 11176685
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
Takinib
CID 37750349
2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 56832449
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
N-(1-methylbenzimidazol-2-yl)benzamide
CID 780674
N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one (CID 23551356) is 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one is CCn1c(=O)n(Cc2nc3ccccc3n2CC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one?
The InChIKey is RNAYJGZKYUZQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-27-21-14-8-9-15-22(21)29(25(27)31)17-24-26-19-12-6-7-13-20(19)28(24)16-23(30)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3.
What are the key properties of 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one?
1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one has a molecular weight of 410.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one is sourced from PubChem (CID 23551356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).