2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride

C18H20Cl2N4O2 — CID 163331957

IUPAC2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
SMILESNC(=O)C[n+]1c(N)n(CCCOc2ccccc2Cl)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19ClN4O2.ClH/c19-13-6-1-4-9-16(13)25-11-5-10-22-14-7-2-3-8-15(14)23(18(22)21)12-17(20)24;/h1-4,6-9,21H,5,10-12H2,(H2,20,24);1H
InChIKeyFAJSAHBWCWDCGK-UHFFFAOYSA-N
MW395.29 g/mol
LogP-0.88
Rot. Bonds7

About 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride

2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride (PubChem CID 163331957) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound Name2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
PubChem CID163331957
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
SMILESNC(=O)C[n+]1c(N)n(CCCOc2ccccc2Cl)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19ClN4O2.ClH/c19-13-6-1-4-9-16(13)25-11-5-10-22-14-7-2-3-8-15(14)23(18(22)21)12-17(20)24;/h1-4,6-9,21H,5,10-12H2,(H2,20,24);1H
InChIKeyFAJSAHBWCWDCGK-UHFFFAOYSA-N
XLogP-0.88
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethanol
CID 17027835
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride (CID 163331957) is 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride is NC(=O)C[n+]1c(N)n(CCCOc2ccccc2Cl)c2ccccc21.[Cl-].
What is the InChIKey of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is FAJSAHBWCWDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2.ClH/c19-13-6-1-4-9-16(13)25-11-5-10-22-14-7-2-3-8-15(14)23(18(22)21)12-17(20)24;/h1-4,6-9,21H,5,10-12H2,(H2,20,24);1H.
What are the key properties of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride?
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 395.29 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 163331957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).