2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole

C18H24N4O — CID 3070998

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
SMILESC#CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIInChI=1S/C18H24N4O/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21/h1,4-5,7-8H,6,9-15H2,2H3
InChIKeyBZCFHXGGWYZWHL-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole

2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole (PubChem CID 3070998) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
PubChem CID3070998
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
SMILESC#CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIInChI=1S/C18H24N4O/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21/h1,4-5,7-8H,6,9-15H2,2H3
InChIKeyBZCFHXGGWYZWHL-UHFFFAOYSA-N
XLogP1.83
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole (CID 3070998) is 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole is C#CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The InChIKey is BZCFHXGGWYZWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21/h1,4-5,7-8H,6,9-15H2,2H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole has a molecular weight of 312.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole is sourced from PubChem (CID 3070998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).