2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide

C21H25N4O+ — CID 7184249

IUPAC2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H24N4O/c1-15-8-10-17(11-9-15)22-20(26)14-25-12-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,26)(H,23,24)/p+1/t16-/m0/s1
InChIKeyXSRFHSULIRXQDP-INIZCTEOSA-O
MW349.46 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide

2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 7184249) has the molecular formula C21H25N4O+ and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID7184249
Molecular FormulaC21H25N4O+
Molecular Weight349.46 g/mol
Exact Mass349.20
IUPAC Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C21H24N4O/c1-15-8-10-17(11-9-15)22-20(26)14-25-12-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,26)(H,23,24)/p+1/t16-/m0/s1
InChIKeyXSRFHSULIRXQDP-INIZCTEOSA-O
XLogP2.27
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7184363
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
CID 7184333
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1436961
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 6986257
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
N-(2-cyclopentyl-3H-benzimidazol-5-yl)butanamide
CID 110779431
2-[(3S)-3-methylpiperidin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 6941185
(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 66791506
N-(4-cyclohexylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164724

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide (CID 7184249) is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XSRFHSULIRXQDP-INIZCTEOSA-O. The full InChI is InChI=1S/C21H24N4O/c1-15-8-10-17(11-9-15)22-20(26)14-25-12-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,26)(H,23,24)/p+1/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide?
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 349.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7184249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).