7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole

C15H20Cl2N2O — CID 82944116

IUPAC7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C15H20Cl2N2O/c1-3-9-20-10-5-8-19-14-12(17)6-4-7-13(14)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyYHZVOFYKSHLUQJ-UHFFFAOYSA-N
MW315.24 g/mol
LogP4.81
Rot. Bonds7

About 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole

7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole (PubChem CID 82944116) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
PubChem CID82944116
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C15H20Cl2N2O/c1-3-9-20-10-5-8-19-14-12(17)6-4-7-13(14)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyYHZVOFYKSHLUQJ-UHFFFAOYSA-N
XLogP4.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
CID 106004805
7-chloro-2-(1-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 55221624
(1S)-1-(7-chloro-1-propylbenzimidazol-2-yl)ethanol
CID 94958068
(1S)-1-[7-chloro-1-(2-ethoxyethyl)benzimidazol-2-yl]ethanol
CID 97179650
7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817174

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole (CID 82944116) is 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole is CCCOCCCn1c(C(C)Cl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole?
The InChIKey is YHZVOFYKSHLUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-3-9-20-10-5-8-19-14-12(17)6-4-7-13(14)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole?
7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole has a molecular weight of 315.24 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole is sourced from PubChem (CID 82944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).