2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

C20H28N4O2 — CID 138386362

IUPAC2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(CCc2nccn2C)CC1
InChIInChI=1S/C20H28N4O2/c1-22-13-9-21-19(22)8-12-23-10-5-11-24(15-14-23)20(25)16-17-6-3-4-7-18(17)26-2/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3
InChIKeyYJEOZRWROPUDBK-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.75
Rot. Bonds6

About 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 138386362) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID138386362
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(CCc2nccn2C)CC1
InChIInChI=1S/C20H28N4O2/c1-22-13-9-21-19(22)8-12-23-10-5-11-24(15-14-23)20(25)16-17-6-3-4-7-18(17)26-2/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3
InChIKeyYJEOZRWROPUDBK-UHFFFAOYSA-N
XLogP1.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 70718807
2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone
CID 138385444
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 154919231
2-(2-methoxyphenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336416

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 138386362) is 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is COc1ccccc1CC(=O)N1CCCN(CCc2nccn2C)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YJEOZRWROPUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-22-13-9-21-19(22)8-12-23-10-5-11-24(15-14-23)20(25)16-17-6-3-4-7-18(17)26-2/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 138386362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).