1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C18H26N4O2 — CID 77088299

IUPAC1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCCn1c(CN2CCCN(C(=O)COC)CC2)nc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-3-22-16-8-5-4-7-15(16)19-17(22)13-20-9-6-10-21(12-11-20)18(23)14-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyVSKNFSQGCNTUQA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.74
Rot. Bonds5

About 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 77088299) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID77088299
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCCn1c(CN2CCCN(C(=O)COC)CC2)nc2ccccc21
InChIInChI=1S/C18H26N4O2/c1-3-22-16-8-5-4-7-15(16)19-17(22)13-20-9-6-10-21(12-11-20)18(23)14-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyVSKNFSQGCNTUQA-UHFFFAOYSA-N
XLogP1.74
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-ethylbenzimidazol-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75438563
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71967888
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 124820717
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
[(3S)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124805524
1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 164619930
1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-[5-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 139721534
[1-[(1-ethylbenzimidazol-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 70736382
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 124515969
methyl 2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetate
CID 859540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 77088299) is 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is CCn1c(CN2CCCN(C(=O)COC)CC2)nc2ccccc21.
What is the InChIKey of 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is VSKNFSQGCNTUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-22-16-8-5-4-7-15(16)19-17(22)13-20-9-6-10-21(12-11-20)18(23)14-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 330.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylbenzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 77088299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).