N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide

C18H25N5O2 — CID 119734919

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H25N5O2/c1-13-4-3-5-14(2)17(13)25-11-10-20-18(24)16-12-23(22-21-16)15-6-8-19-9-7-15/h3-5,12,15,19H,6-11H2,1-2H3,(H,20,24)
InChIKeyGTAFSMRBNBLBPD-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.63
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119734919) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119734919
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H25N5O2/c1-13-4-3-5-14(2)17(13)25-11-10-20-18(24)16-12-23(22-21-16)15-6-8-19-9-7-15/h3-5,12,15,19H,6-11H2,1-2H3,(H,20,24)
InChIKeyGTAFSMRBNBLBPD-UHFFFAOYSA-N
XLogP1.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.63
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-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822603
N-[2-(4-chlorophenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119690029
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119900688
N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119900756
1-piperidin-4-yl-N-(3-propan-2-yloxypropyl)triazole-4-carboxamide
CID 63284386
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
CID 119736753
N-(6-hydroxyhexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 107842557
N-(3-hydroxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75373004
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119734919) is N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide is Cc1cccc(C)c1OCCNC(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is GTAFSMRBNBLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-4-3-5-14(2)17(13)25-11-10-20-18(24)16-12-23(22-21-16)15-6-8-19-9-7-15/h3-5,12,15,19H,6-11H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119734919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).