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

C22H24N4O4 — CID 108547374

IUPAC1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C22H24N4O4/c1-29-19-5-2-3-6-20(19)30-14-21(27)25-9-4-10-26(12-11-25)22(28)16-7-8-17-18(13-16)24-15-23-17/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,23,24)
InChIKeyJTFXFOCKCUWMEO-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.33
Rot. Bonds5

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

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 108547374) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID108547374
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C22H24N4O4/c1-29-19-5-2-3-6-20(19)30-14-21(27)25-9-4-10-26(12-11-25)22(28)16-7-8-17-18(13-16)24-15-23-17/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,23,24)
InChIKeyJTFXFOCKCUWMEO-UHFFFAOYSA-N
XLogP2.33
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.33
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-ethoxyphenoxy)ethanone
CID 108546406
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
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
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
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94334132
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 108547374) is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=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-methoxyphenoxy)ethanone?
The InChIKey is JTFXFOCKCUWMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-19-5-2-3-6-20(19)30-14-21(27)25-9-4-10-26(12-11-25)22(28)16-7-8-17-18(13-16)24-15-23-17/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,23,24).
What are the key properties of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 408.46 g/mol, XLogP of 2.33, 5 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-methoxyphenoxy)ethanone is sourced from PubChem (CID 108547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).