N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C19H28ClN5O2 — CID 119746736

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1cc(C)cc(OCCNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-13-10-14(2)12-17(11-13)26-9-8-21-19(25)18-15(3)24(23-22-18)16-4-6-20-7-5-16;/h10-12,16,20H,4-9H2,1-3H3,(H,21,25);1H
InChIKeyPKRRGRFHAYNMQC-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.36
Rot. Bonds6

About N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119746736) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119746736
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1cc(C)cc(OCCNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-13-10-14(2)12-17(11-13)26-9-8-21-19(25)18-15(3)24(23-22-18)16-4-6-20-7-5-16;/h10-12,16,20H,4-9H2,1-3H3,(H,21,25);1H
InChIKeyPKRRGRFHAYNMQC-UHFFFAOYSA-N
XLogP2.36
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethoxyphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822595
5-methyl-N-[2-(4-methylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681133
5-methyl-N-(2-naphthalen-1-yloxyethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119738741
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844
N-(2-cyclopropylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119790407
N-cyclopentyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119674072
5-methyl-1-piperidin-4-yl-N-[2-(2-propan-2-ylphenoxy)ethyl]triazole-4-carboxamide
CID 119784371
N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119673146
N-(2-cyclohexylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119725707
methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
CID 119701295
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119691404
5-methyl-1-piperidin-4-yl-N-(3-propoxyphenyl)triazole-4-carboxamide
CID 119714993

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119746736) is N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1cc(C)cc(OCCNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is PKRRGRFHAYNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/c1-13-10-14(2)12-17(11-13)26-9-8-21-19(25)18-15(3)24(23-22-18)16-4-6-20-7-5-16;/h10-12,16,20H,4-9H2,1-3H3,(H,21,25);1H.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119746736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).