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

C23H21Cl2N3O — CID 17272675

IUPAC1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O/c24-18-8-6-17(7-9-18)16-28-22-5-2-1-4-21(22)27(23(28)26)14-3-15-29-20-12-10-19(25)11-13-20/h1-2,4-13,26H,3,14-16H2/b26-23+
InChIKeyMFWITPGZRHSGIC-WNAAXNPUSA-N
MW426.35 g/mol
LogP5.75
Rot. Bonds7

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

1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine (PubChem CID 17272675) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
PubChem CID17272675
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O/c24-18-8-6-17(7-9-18)16-28-22-5-2-1-4-21(22)27(23(28)26)14-3-15-29-20-12-10-19(25)11-13-20/h1-2,4-13,26H,3,14-16H2/b26-23+
InChIKeyMFWITPGZRHSGIC-WNAAXNPUSA-N
XLogP5.75
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.75
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-chlorophenoxy)propyl]-3-[(3,4-dichlorophenyl)methyl]benzimidazol-2-imine
CID 17272687
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
CID 1050683
2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685
1-[(2-chlorophenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine;hydrochloride
CID 163325463
1-[[4-[1-[[2-(4-chlorophenyl)phenyl]methyl]-4-methylpiperidin-4-yl]phenyl]methyl]-3-(3-phenoxypropyl)benzimidazol-2-imine
CID 91181874
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
CID 146051181

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine (CID 17272675) is 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine is [H]/N=c1\n(CCCOc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine?
The InChIKey is MFWITPGZRHSGIC-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-18-8-6-17(7-9-18)16-28-22-5-2-1-4-21(22)27(23(28)26)14-3-15-29-20-12-10-19(25)11-13-20/h1-2,4-13,26H,3,14-16H2/b26-23+.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine?
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine has a molecular weight of 426.35 g/mol, XLogP of 5.75, 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-[(4-chlorophenyl)methyl]benzimidazol-2-imine is sourced from PubChem (CID 17272675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).