N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide

C22H27N5O2 — CID 44820065

IUPACN-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESCOc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C22H27N5O2/c1-29-21-12-7-6-11-19(21)24-22(28)13-5-3-2-4-8-15-27-17-20(25-26-27)18-10-9-14-23-16-18/h6-7,9-12,14,16-17H,2-5,8,13,15H2,1H3,(H,24,28)
InChIKeyIZGYSEJCEVQQMX-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.33
Rot. Bonds11

About N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide

N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (PubChem CID 44820065) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
PubChem CID44820065
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESCOc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C22H27N5O2/c1-29-21-12-7-6-11-19(21)24-22(28)13-5-3-2-4-8-15-27-17-20(25-26-27)18-10-9-14-23-16-18/h6-7,9-12,14,16-17H,2-5,8,13,15H2,1H3,(H,24,28)
InChIKeyIZGYSEJCEVQQMX-UHFFFAOYSA-N
XLogP4.33
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54640954
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
N-(2-methoxyphenyl)-3-[4-(methylaminomethyl)triazol-1-yl]propanamide
CID 66192499
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
3-[1-(methylsulfanylmethyl)triazol-4-yl]pyridine
CID 132850274
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
N-hydroxy-7-[4-(4-pyridin-4-ylphenyl)triazol-1-yl]heptanamide
CID 44585272
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The IUPAC name of N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (CID 44820065) is N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The canonical SMILES for N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is COc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The InChIKey is IZGYSEJCEVQQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-29-21-12-7-6-11-19(21)24-22(28)13-5-3-2-4-8-15-27-17-20(25-26-27)18-10-9-14-23-16-18/h6-7,9-12,14,16-17H,2-5,8,13,15H2,1H3,(H,24,28).
What are the key properties of N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide has a molecular weight of 393.49 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is sourced from PubChem (CID 44820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).