1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine

C20H24ClN3O — CID 17272669

IUPAC1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CC(C)C
InChIInChI=1S/C20H24ClN3O/c1-15(2)14-24-19-7-4-3-6-18(19)23(20(24)22)12-5-13-25-17-10-8-16(21)9-11-17/h3-4,6-11,15,22H,5,12-14H2,1-2H3/b22-20+
InChIKeyILFKKSTUJOHFQG-LSDHQDQOSA-N
MW357.89 g/mol
LogP4.70
Rot. Bonds7

About 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine

1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine (PubChem CID 17272669) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
PubChem CID17272669
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CC(C)C
InChIInChI=1S/C20H24ClN3O/c1-15(2)14-24-19-7-4-3-6-18(19)23(20(24)22)12-5-13-25-17-10-8-16(21)9-11-17/h3-4,6-11,15,22H,5,12-14H2,1-2H3/b22-20+
InChIKeyILFKKSTUJOHFQG-LSDHQDQOSA-N
XLogP4.70
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine;hydrochloride
CID 146051182
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
1-[3-(4-chlorophenoxy)propyl]-3-[(3,4-dichlorophenyl)methyl]benzimidazol-2-imine
CID 17272687
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685
2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
CID 146051181
1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
CID 2237155

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine (CID 17272669) is 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine is [H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CC(C)C.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine?
The InChIKey is ILFKKSTUJOHFQG-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-15(2)14-24-19-7-4-3-6-18(19)23(20(24)22)12-5-13-25-17-10-8-16(21)9-11-17/h3-4,6-11,15,22H,5,12-14H2,1-2H3/b22-20+.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine?
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine has a molecular weight of 357.89 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine is sourced from PubChem (CID 17272669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).