N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine

C23H31N4O+ — CID 1423571

IUPACN-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCCOc1ccccc1CNc1[nH]c2ccccc2[n+]1CCN1CCCCC1
InChIInChI=1S/C23H30N4O/c1-2-28-22-13-7-4-10-19(22)18-24-23-25-20-11-5-6-12-21(20)27(23)17-16-26-14-8-3-9-15-26/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,24,25)/p+1
InChIKeyQSAGNKHDHONCLZ-UHFFFAOYSA-O
MW379.53 g/mol
LogP3.95
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine

N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine (PubChem CID 1423571) has the molecular formula C23H31N4O+ and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine
PubChem CID1423571
Molecular FormulaC23H31N4O+
Molecular Weight379.53 g/mol
Exact Mass379.25
IUPAC NameN-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine
SMILESCCOc1ccccc1CNc1[nH]c2ccccc2[n+]1CCN1CCCCC1
InChIInChI=1S/C23H30N4O/c1-2-28-22-13-7-4-10-19(22)18-24-23-25-20-11-5-6-12-21(20)27(23)17-16-26-14-8-3-9-15-26/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,24,25)/p+1
InChIKeyQSAGNKHDHONCLZ-UHFFFAOYSA-O
XLogP3.95
TPSA44.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine (CID 1423571) is N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine is CCOc1ccccc1CNc1[nH]c2ccccc2[n+]1CCN1CCCCC1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine?
The InChIKey is QSAGNKHDHONCLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O/c1-2-28-22-13-7-4-10-19(22)18-24-23-25-20-11-5-6-12-21(20)27(23)17-16-26-14-8-3-9-15-26/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,24,25)/p+1.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine?
N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine has a molecular weight of 379.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 1423571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).