1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

C15H18N4O — CID 126816820

IUPAC1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C15H18N4O/c1-2-14(20)18-8-5-9-19(11-10-18)15-16-12-6-3-4-7-13(12)17-15/h2-4,6-7H,1,5,8-11H2,(H,16,17)
InChIKeyRCFUERAMKQZJHW-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.79
Rot. Bonds2

About 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 126816820) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID126816820
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C15H18N4O/c1-2-14(20)18-8-5-9-19(11-10-18)15-16-12-6-3-4-7-13(12)17-15/h2-4,6-7H,1,5,8-11H2,(H,16,17)
InChIKeyRCFUERAMKQZJHW-UHFFFAOYSA-N
XLogP1.79
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 97331869
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 86885094
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
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
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 86885032

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 126816820) is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is RCFUERAMKQZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-14(20)18-8-5-9-19(11-10-18)15-16-12-6-3-4-7-13(12)17-15/h2-4,6-7H,1,5,8-11H2,(H,16,17).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 270.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126816820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).