1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole

C17H26N4O — CID 3219

💊View drug profile → emedastine
IUPAC1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
SMILESCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIInChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyKBUZBQVCBVDWKX-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.21
Rot. Bonds5

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

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole (PubChem CID 3219) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
PubChem CID3219
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
SMILESCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIInChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyKBUZBQVCBVDWKX-UHFFFAOYSA-N
XLogP2.21
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
CID 163321870
8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
CID 10812202
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
CID 6448431
1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
CID 10476696
2,3,6-trimethyl-4-[2-[2-(4-methyl-1,4-diazepan-1-yl)benzimidazol-1-yl]ethoxy]phenol
CID 10549441
(3S)-1-[1-(2-ethoxyethyl)benzimidazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 46889258
bis(4-fluorophenyl)-(1-methylpiperidin-4-yl)methanol;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole;1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-2-(5-methyl-1,5-diazocan-1-yl)benzimidazole;1-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)benzimidazol-2-amine;(1-methylpiperidin-4-yl)-diphenylmethanol
CID 158137190
1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 18464495
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
CID 3733941
[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 22096338

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole?
The IUPAC name of 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole (CID 3219) is 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole?
The canonical SMILES for 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole is CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole?
The InChIKey is KBUZBQVCBVDWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole?
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole has a molecular weight of 302.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole is sourced from PubChem (CID 3219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).