4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide

C22H27N6O3+ — CID 7436495

IUPAC4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C22H26N6O3/c1-15-3-8-20-19(13-15)23-26-28(20)17-9-11-27(12-10-17)14-21(29)24-25-22(30)16-4-6-18(31-2)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,29)(H,25,30)/p+1
InChIKeyWAZQYCDVKFKYEY-UHFFFAOYSA-O
MW423.50 g/mol
LogP0.43
Rot. Bonds5

About 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide

4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide (PubChem CID 7436495) has the molecular formula C22H27N6O3+ and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
PubChem CID7436495
Molecular FormulaC22H27N6O3+
Molecular Weight423.50 g/mol
Exact Mass423.21
IUPAC Name4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C22H26N6O3/c1-15-3-8-20-19(13-15)23-26-28(20)17-9-11-27(12-10-17)14-21(29)24-25-22(30)16-4-6-18(31-2)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,29)(H,25,30)/p+1
InChIKeyWAZQYCDVKFKYEY-UHFFFAOYSA-O
XLogP0.43
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406517
4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetyl]benzohydrazide
CID 3229067
N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7436503
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 7436483
N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406583
methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 7406721
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 7406450
N-[1-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-4-methoxybenzamide
CID 7411787
4-methoxy-N-[1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-yl]benzamide
CID 7411602
N'-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8592125
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide (CID 7436495) is 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
The InChIKey is WAZQYCDVKFKYEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6O3/c1-15-3-8-20-19(13-15)23-26-28(20)17-9-11-27(12-10-17)14-21(29)24-25-22(30)16-4-6-18(31-2)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,29)(H,25,30)/p+1.
What are the key properties of 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide has a molecular weight of 423.50 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 7436495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).