1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone

C23H26N4O4 — CID 108546406

IUPAC1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C23H26N4O4/c1-2-30-20-6-3-4-7-21(20)31-15-22(28)26-10-5-11-27(13-12-26)23(29)17-8-9-18-19(14-17)25-16-24-18/h3-4,6-9,14,16H,2,5,10-13,15H2,1H3,(H,24,25)
InChIKeyIGDPTVIWZLSDMS-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.72
Rot. Bonds6

About 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone (PubChem CID 108546406) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
PubChem CID108546406
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C23H26N4O4/c1-2-30-20-6-3-4-7-21(20)31-15-22(28)26-10-5-11-27(13-12-26)23(29)17-8-9-18-19(14-17)25-16-24-18/h3-4,6-9,14,16H,2,5,10-13,15H2,1H3,(H,24,25)
InChIKeyIGDPTVIWZLSDMS-UHFFFAOYSA-N
XLogP2.72
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535721
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 60563124

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone (CID 108546406) is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The InChIKey is IGDPTVIWZLSDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-30-20-6-3-4-7-21(20)31-15-22(28)26-10-5-11-27(13-12-26)23(29)17-8-9-18-19(14-17)25-16-24-18/h3-4,6-9,14,16H,2,5,10-13,15H2,1H3,(H,24,25).
What are the key properties of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone has a molecular weight of 422.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone is sourced from PubChem (CID 108546406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).