N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

C22H28N5O3+ — CID 7436503

IUPACN-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc(OC)c1
InChIInChI=1S/C22H27N5O3/c1-15-4-5-21-20(10-15)24-25-27(21)17-6-8-26(9-7-17)14-22(28)23-16-11-18(29-2)13-19(12-16)30-3/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,28)/p+1
InChIKeySOBUWSFDIRZQFA-UHFFFAOYSA-O
MW410.50 g/mol
LogP1.62
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 7436503) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID7436503
Molecular FormulaC22H28N5O3+
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc(OC)c1
InChIInChI=1S/C22H27N5O3/c1-15-4-5-21-20(10-15)24-25-27(21)17-6-8-26(9-7-17)14-22(28)23-16-11-18(29-2)13-19(12-16)30-3/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,28)/p+1
InChIKeySOBUWSFDIRZQFA-UHFFFAOYSA-O
XLogP1.62
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-ium-1-yl]acetyl]benzohydrazide
CID 7436495
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
2-[4-(benzotriazol-1-yl)piperidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 7406450
N'-[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 7436483
2-[4-(5-fluorobenzimidazol-1-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 7304046
4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetyl]benzohydrazide
CID 3229067
N-(3-fluorophenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 1469774
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1469613
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1469614

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide (CID 7436503) is N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is COc1cc(NC(=O)C[NH+]2CCC(n3nnc4cc(C)ccc43)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is SOBUWSFDIRZQFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O3/c1-15-4-5-21-20(10-15)24-25-27(21)17-6-8-26(9-7-17)14-22(28)23-16-11-18(29-2)13-19(12-16)30-3/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,28)/p+1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7436503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).