1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone

C24H30N4O2 — CID 86896688

IUPAC1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
SMILESCC(C)COc1ccc(CC(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H30N4O2/c1-18(2)17-30-20-10-8-19(9-11-20)16-23(29)27-12-5-13-28(15-14-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,25,26)
InChIKeyORKXYFPBIISBDD-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone (PubChem CID 86896688) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
PubChem CID86896688
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
SMILESCC(C)COc1ccc(CC(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C24H30N4O2/c1-18(2)17-30-20-10-8-19(9-11-20)16-23(29)27-12-5-13-28(15-14-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,25,26)
InChIKeyORKXYFPBIISBDD-UHFFFAOYSA-N
XLogP3.88
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone with MolForge

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Related Compounds

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1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
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1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
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N-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide
CID 86885078
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56566039
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86892396
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone (CID 86896688) is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone is CC(C)COc1ccc(CC(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone?
The InChIKey is ORKXYFPBIISBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18(2)17-30-20-10-8-19(9-11-20)16-23(29)27-12-5-13-28(15-14-27)24-25-21-6-3-4-7-22(21)26-24/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone?
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone is sourced from PubChem (CID 86896688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).