1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H20N4O2 — CID 110805585

IUPAC1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C16H20N4O2/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-5-15-14(10-13)17-11-18(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQAZVARFIVXYVAZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.27
Rot. Bonds1

About 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110805585) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110805585
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C16H20N4O2/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-5-15-14(10-13)17-11-18(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQAZVARFIVXYVAZ-UHFFFAOYSA-N
XLogP1.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807659
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799
azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
N,N-dimethyl-4-(1-methylbenzimidazole-5-carbonyl)piperazine-1-sulfonamide
CID 110805086
[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801207
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
N,N-dimethyl-2-[1-(1-methylbenzimidazole-5-carbonyl)piperidin-4-yl]acetamide
CID 92633830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110805585) is 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QAZVARFIVXYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-5-15-14(10-13)17-11-18(15)2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110805585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).