2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide

C22H26ClN4O2+ — CID 6986257

IUPAC2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25ClN4O2/c1-2-29-18-6-4-17(5-7-18)24-21(28)14-27-11-9-15(10-12-27)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)/p+1
InChIKeyGKDHIPKPTICFGJ-UHFFFAOYSA-O
MW413.93 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 6986257) has the molecular formula C22H26ClN4O2+ and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID6986257
Molecular FormulaC22H26ClN4O2+
Molecular Weight413.93 g/mol
Exact Mass413.17
IUPAC Name2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H25ClN4O2/c1-2-29-18-6-4-17(5-7-18)24-21(28)14-27-11-9-15(10-12-27)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)/p+1
InChIKeyGKDHIPKPTICFGJ-UHFFFAOYSA-O
XLogP3.02
TPSA71.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 1453163
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530759
N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896631
2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 7184265
N-(2-cyclopentyl-3H-benzimidazol-5-yl)butanamide
CID 110779431
2-(4-chlorophenoxy)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47826024
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429729
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 43815822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 6986257) is 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[NH+]2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is GKDHIPKPTICFGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25ClN4O2/c1-2-29-18-6-4-17(5-7-18)24-21(28)14-27-11-9-15(10-12-27)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)/p+1.
What are the key properties of 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 413.93 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 6986257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).