2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

C20H24N5O+ — CID 7406450

IUPAC2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C20H23N5O/c1-15-6-2-3-7-17(15)21-20(26)14-24-12-10-16(11-13-24)25-19-9-5-4-8-18(19)22-23-25/h2-9,16H,10-14H2,1H3,(H,21,26)/p+1
InChIKeyRUHJJAHVLMSUIA-UHFFFAOYSA-O
MW350.45 g/mol
LogP1.60
Rot. Bonds4

About 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 7406450) has the molecular formula C20H24N5O+ and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID7406450
Molecular FormulaC20H24N5O+
Molecular Weight350.45 g/mol
Exact Mass350.20
IUPAC Name2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[NH+]1CCC(n2nnc3ccccc32)CC1
InChIInChI=1S/C20H23N5O/c1-15-6-2-3-7-17(15)21-20(26)14-24-12-10-16(11-13-24)25-19-9-5-4-8-18(19)22-23-25/h2-9,16H,10-14H2,1H3,(H,21,26)/p+1
InChIKeyRUHJJAHVLMSUIA-UHFFFAOYSA-O
XLogP1.60
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406583
N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7436503
N-(4-methoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406517
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(2-chlorophenyl)acetamide
CID 1469617
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 7406721
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 7436483
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1469614
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (CID 7406450) is 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C[NH+]1CCC(n2nnc3ccccc32)CC1.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is RUHJJAHVLMSUIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5O/c1-15-6-2-3-7-17(15)21-20(26)14-24-12-10-16(11-13-24)25-19-9-5-4-8-18(19)22-23-25/h2-9,16H,10-14H2,1H3,(H,21,26)/p+1.
What are the key properties of 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?
2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 350.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 7406450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).