1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine

C22H27N4O+ — CID 5170986

IUPAC1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESCOc1ccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26N4O/c1-27-19-11-9-18(10-12-19)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3/p+1
InChIKeyHWAGDFPPWSZCFV-UHFFFAOYSA-O
MW363.49 g/mol
LogP2.86
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine

1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine (PubChem CID 5170986) has the molecular formula C22H27N4O+ and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
PubChem CID5170986
Molecular FormulaC22H27N4O+
Molecular Weight363.49 g/mol
Exact Mass363.22
IUPAC Name1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESCOc1ccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26N4O/c1-27-19-11-9-18(10-12-19)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3/p+1
InChIKeyHWAGDFPPWSZCFV-UHFFFAOYSA-O
XLogP2.86
TPSA43.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 135847369
2-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 5052019
N,N-diethyl-4-[(1-methylbenzimidazol-2-yl)iminomethyl]aniline
CID 3337514
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3731682
N-[1-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-2-yl]acetamide
CID 5085536
N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine
CID 3711243
1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 2919944
2-[2-[(1-ethylbenzimidazol-2-yl)methylideneamino]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 1212470
2-[2-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 3746017
1-[(E)-(4-methoxyphenyl)methylideneamino]benzimidazol-2-amine
CID 6858525

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine (CID 5170986) is 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine is COc1ccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
The InChIKey is HWAGDFPPWSZCFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O/c1-27-19-11-9-18(10-12-19)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3/p+1.
What are the key properties of 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine?
1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine has a molecular weight of 363.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine is sourced from PubChem (CID 5170986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).