3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine

C22H28ClN3O — CID 46308883

IUPAC3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(COc2cccc(C)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H28ClN3O/c1-4-25(5-2)12-7-13-26-21-11-10-18(23)15-20(21)24-22(26)16-27-19-9-6-8-17(3)14-19/h6,8-11,14-15H,4-5,7,12-13,16H2,1-3H3
InChIKeyIJCDOORXXQXDBS-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.31
Rot. Bonds9

About 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine

3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 46308883) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
PubChem CID46308883
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(COc2cccc(C)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H28ClN3O/c1-4-25(5-2)12-7-13-26-21-11-10-18(23)15-20(21)24-22(26)16-27-19-9-6-8-17(3)14-19/h6,8-11,14-15H,4-5,7,12-13,16H2,1-3H3
InChIKeyIJCDOORXXQXDBS-UHFFFAOYSA-N
XLogP5.31
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine with MolForge

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Related Compounds

N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
3-[5-chloro-2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308852
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
2-[(4-chlorophenoxy)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 16997088
6-chloro-1-methyl-2-[(3-methylphenoxy)methyl]benzimidazole
CID 46310363
1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 21188782
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308855
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
1-[3-(4-ethylphenoxy)propyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997919
2-[6-chloro-2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
CID 46309426
3-(2-butan-2-yl-5-chlorobenzimidazol-1-yl)-N,N-diethylpropan-1-amine
CID 46308838

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine (CID 46308883) is 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCn1c(COc2cccc(C)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is IJCDOORXXQXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-4-25(5-2)12-7-13-26-21-11-10-18(23)15-20(21)24-22(26)16-27-19-9-6-8-17(3)14-19/h6,8-11,14-15H,4-5,7,12-13,16H2,1-3H3.
What are the key properties of 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine?
3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 385.94 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 46308883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).