5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C21H32Cl2N6O — CID 119851514

IUPAC5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NC(CN2CCCC2)c2ccccc2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-16-20(24-25-27(16)18-9-11-22-12-10-18)21(28)23-19(15-26-13-5-6-14-26)17-7-3-2-4-8-17;;/h2-4,7-8,18-19,22H,5-6,9-15H2,1H3,(H,23,28);2*1H
InChIKeyZTIXVSOSXLFQNN-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.92
Rot. Bonds6

About 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119851514) has the molecular formula C21H32Cl2N6O and a molecular weight of 455.43 g/mol. Its IUPAC name is 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119851514
Molecular FormulaC21H32Cl2N6O
Molecular Weight455.43 g/mol
Exact Mass454.20
IUPAC Name5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NC(CN2CCCC2)c2ccccc2)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-16-20(24-25-27(16)18-9-11-22-12-10-18)21(28)23-19(15-26-13-5-6-14-26)17-7-3-2-4-8-17;;/h2-4,7-8,18-19,22H,5-6,9-15H2,1H3,(H,23,28);2*1H
InChIKeyZTIXVSOSXLFQNN-UHFFFAOYSA-N
XLogP2.92
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
N-[1-(4-chlorophenyl)-3-methylbutyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119799876
N-[1-(3-chlorophenyl)propyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119716504
N-[2-(diethylamino)-2-phenylethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119399163
5-methyl-1-piperidin-4-yl-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]triazole-4-carboxamide
CID 119900380
5-methyl-1-piperidin-4-yl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;dihydrochloride
CID 119847239
N-(1-benzylpiperidin-3-yl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119855950
5-methyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757925
ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
CID 119805444
5-methyl-N-(2-methyl-2-phenylpentan-3-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119801261
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119691404
5-methyl-N-(3-methylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119678385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119851514) is 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)NC(CN2CCCC2)c2ccccc2)nnn1C1CCNCC1.Cl.Cl.
What is the InChIKey of 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is ZTIXVSOSXLFQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.2ClH/c1-16-20(24-25-27(16)18-9-11-22-12-10-18)21(28)23-19(15-26-13-5-6-14-26)17-7-3-2-4-8-17;;/h2-4,7-8,18-19,22H,5-6,9-15H2,1H3,(H,23,28);2*1H.
What are the key properties of 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119851514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).