2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride

C18H18Cl2N3O- — CID 53312832

IUPAC2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
SMILESO=C(Cn1c(NCCCCl)nc2ccccc21)c1ccccc1.[Cl-]
InChIInChI=1S/C18H18ClN3O.ClH/c19-11-6-12-20-18-21-15-9-4-5-10-16(15)22(18)13-17(23)14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2,(H,20,21);1H/p-1
InChIKeyGLWYNVGYUKBFMY-UHFFFAOYSA-M
MW363.27 g/mol
LogP0.96
Rot. Bonds7

About 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride

2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride (PubChem CID 53312832) has the molecular formula C18H18Cl2N3O- and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride.

Molecular Properties

Compound Name2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
PubChem CID53312832
Molecular FormulaC18H18Cl2N3O-
Molecular Weight363.27 g/mol
Exact Mass362.08
IUPAC Name2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride
SMILESO=C(Cn1c(NCCCCl)nc2ccccc21)c1ccccc1.[Cl-]
InChIInChI=1S/C18H18ClN3O.ClH/c19-11-6-12-20-18-21-15-9-4-5-10-16(15)22(18)13-17(23)14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2,(H,20,21);1H/p-1
InChIKeyGLWYNVGYUKBFMY-UHFFFAOYSA-M
XLogP0.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 2850347
1-(4-bromophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrobromide
CID 2851199
1-(3-chlorophenyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone;hydrochloride
CID 146052223
methyl 2-[4-[2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]acetyl]phenoxy]acetate bromide
CID 53351445
N-benzyl-2-[2-(butylamino)benzimidazol-1-yl]acetamide
CID 4884614
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
N-(2-chloroethyl)-1-propylbenzimidazol-2-amine
CID 3066877
2-[(1-benzylbenzimidazol-2-yl)amino]ethanol
CID 2772581
1-phenacylbenzimidazole-2-sulfonic acid
CID 142758042
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
2-(2-hydrazinylbenzimidazol-1-yl)acetic acid
CID 2773162

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride?
The IUPAC name of 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride (CID 53312832) is 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride.
What is the SMILES notation for 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride?
The canonical SMILES for 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride is O=C(Cn1c(NCCCCl)nc2ccccc21)c1ccccc1.[Cl-].
What is the InChIKey of 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride?
The InChIKey is GLWYNVGYUKBFMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN3O.ClH/c19-11-6-12-20-18-21-15-9-4-5-10-16(15)22(18)13-17(23)14-7-2-1-3-8-14;/h1-5,7-10H,6,11-13H2,(H,20,21);1H/p-1.
What are the key properties of 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride?
2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride has a molecular weight of 363.27 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropylamino)benzimidazol-1-yl]-1-phenylethanone chloride is sourced from PubChem (CID 53312832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).