1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride

C18H18Cl3N3O2 — CID 24746824

IUPAC1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2.ClH/c19-12-6-7-13(14(20)10-12)17(25)11-23-16-5-2-1-4-15(16)22-18(23)21-8-3-9-24;/h1-2,4-7,10,24H,3,8-9,11H2,(H,21,22);1H
InChIKeyPCPDVESINKFCBS-UHFFFAOYSA-N
MW414.72 g/mol
LogP4.44
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride

1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride (PubChem CID 24746824) has the molecular formula C18H18Cl3N3O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride
PubChem CID24746824
Molecular FormulaC18H18Cl3N3O2
Molecular Weight414.72 g/mol
Exact Mass413.05
IUPAC Name1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2.ClH/c19-12-6-7-13(14(20)10-12)17(25)11-23-16-5-2-1-4-15(16)22-18(23)21-8-3-9-24;/h1-2,4-7,10,24H,3,8-9,11H2,(H,21,22);1H
InChIKeyPCPDVESINKFCBS-UHFFFAOYSA-N
XLogP4.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.72
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride (CID 24746824) is 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride is Cl.O=C(Cn1c(NCCCO)nc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride?
The InChIKey is PCPDVESINKFCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2.ClH/c19-12-6-7-13(14(20)10-12)17(25)11-23-16-5-2-1-4-15(16)22-18(23)21-8-3-9-24;/h1-2,4-7,10,24H,3,8-9,11H2,(H,21,22);1H.
What are the key properties of 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride?
1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride has a molecular weight of 414.72 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 24746824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).