1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride

C20H29Cl2N7O — CID 119888822

IUPAC1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride
SMILESCC(C)n1c(CCNC(=O)c2cn(C3CCNCC3)nn2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C20H27N7O.2ClH/c1-14(2)27-18-6-4-3-5-16(18)23-19(27)9-12-22-20(28)17-13-26(25-24-17)15-7-10-21-11-8-15;;/h3-6,13-15,21H,7-12H2,1-2H3,(H,22,28);2*1H
InChIKeyPRVDWXULLXNVOG-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.95
Rot. Bonds6

About 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride

1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride (PubChem CID 119888822) has the molecular formula C20H29Cl2N7O and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride
PubChem CID119888822
Molecular FormulaC20H29Cl2N7O
Molecular Weight454.41 g/mol
Exact Mass453.18
IUPAC Name1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride
SMILESCC(C)n1c(CCNC(=O)c2cn(C3CCNCC3)nn2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C20H27N7O.2ClH/c1-14(2)27-18-6-4-3-5-16(18)23-19(27)9-12-22-20(28)17-13-26(25-24-17)15-7-10-21-11-8-15;;/h3-6,13-15,21H,7-12H2,1-2H3,(H,22,28);2*1H
InChIKeyPRVDWXULLXNVOG-UHFFFAOYSA-N
XLogP2.95
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119692171
N-(3-hydroxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75373004
N-[3-(benzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119834571
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119889989
N-(1-ethylbenzimidazol-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119678510
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119888858
1-piperidin-4-yl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 63283028
N-(2-phenylsulfanylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804407
N-[2-[cyclopropyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119863842
1-piperidin-4-yl-N-(3-propan-2-yloxypropyl)triazole-4-carboxamide
CID 63284386

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride (CID 119888822) is 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride is CC(C)n1c(CCNC(=O)c2cn(C3CCNCC3)nn2)nc2ccccc21.Cl.Cl.
What is the InChIKey of 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride?
The InChIKey is PRVDWXULLXNVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.2ClH/c1-14(2)27-18-6-4-3-5-16(18)23-19(27)9-12-22-20(28)17-13-26(25-24-17)15-7-10-21-11-8-15;;/h3-6,13-15,21H,7-12H2,1-2H3,(H,22,28);2*1H.
What are the key properties of 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride?
1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride has a molecular weight of 454.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]triazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119888822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).