2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole

C21H26N3O2+ — CID 7184333

IUPAC2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
SMILESCOc1cc(C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc(OC)c1
InChIInChI=1S/C21H25N3O2/c1-25-17-10-15(11-18(12-17)26-2)13-24-9-5-6-16(14-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,22,23)/p+1/t16-/m0/s1
InChIKeyFSORWBBNZGXVQW-INIZCTEOSA-O
MW352.46 g/mol
LogP2.54
Rot. Bonds5

About 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole

2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole (PubChem CID 7184333) has the molecular formula C21H26N3O2+ and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
PubChem CID7184333
Molecular FormulaC21H26N3O2+
Molecular Weight352.46 g/mol
Exact Mass352.20
IUPAC Name2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
SMILESCOc1cc(C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc(OC)c1
InChIInChI=1S/C21H25N3O2/c1-25-17-10-15(11-18(12-17)26-2)13-24-9-5-6-16(14-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,22,23)/p+1/t16-/m0/s1
InChIKeyFSORWBBNZGXVQW-INIZCTEOSA-O
XLogP2.54
TPSA51.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 7184265
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 7184249
2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7184363
(3R)-3-(1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 41172691
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 33121432
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 40973368
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
(3R)-1-[(4-methoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7439248

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole (CID 7184333) is 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole is COc1cc(C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc(OC)c1.
What is the InChIKey of 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole?
The InChIKey is FSORWBBNZGXVQW-INIZCTEOSA-O. The full InChI is InChI=1S/C21H25N3O2/c1-25-17-10-15(11-18(12-17)26-2)13-24-9-5-6-16(14-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-8,10-12,16H,5-6,9,13-14H2,1-2H3,(H,22,23)/p+1/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole?
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole has a molecular weight of 352.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole is sourced from PubChem (CID 7184333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).