N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride

C17H18ClN3O2 — CID 50986641

IUPACN-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride
SMILESCOc1ccc(C(=O)NCC[n+]2c[nH]c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-22-14-8-6-13(7-9-14)17(21)18-10-11-20-12-19-15-4-2-3-5-16(15)20;/h2-9,12H,10-11H2,1H3,(H,18,21);1H
InChIKeyICRAMNOPYAVGSL-UHFFFAOYSA-N
MW331.80 g/mol
LogP-1.10
Rot. Bonds5

About N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride

N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride (PubChem CID 50986641) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride.

Molecular Properties

Compound NameN-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride
PubChem CID50986641
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride
SMILESCOc1ccc(C(=O)NCC[n+]2c[nH]c3ccccc32)cc1.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-22-14-8-6-13(7-9-14)17(21)18-10-11-20-12-19-15-4-2-3-5-16(15)20;/h2-9,12H,10-11H2,1H3,(H,18,21);1H
InChIKeyICRAMNOPYAVGSL-UHFFFAOYSA-N
XLogP-1.10
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride?
The IUPAC name of N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride (CID 50986641) is N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride.
What is the SMILES notation for N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride?
The canonical SMILES for N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride is COc1ccc(C(=O)NCC[n+]2c[nH]c3ccccc32)cc1.[Cl-].
What is the InChIKey of N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride?
The InChIKey is ICRAMNOPYAVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.ClH/c1-22-14-8-6-13(7-9-14)17(21)18-10-11-20-12-19-15-4-2-3-5-16(15)20;/h2-9,12H,10-11H2,1H3,(H,18,21);1H.
What are the key properties of N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride?
N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride has a molecular weight of 331.80 g/mol, XLogP of -1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide chloride is sourced from PubChem (CID 50986641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).