N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C21H32Cl2N6O — CID 119872398

IUPACN-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCC(C)CCN1Cc2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2C1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-15(2)8-11-26-12-16-4-3-5-19(18(16)13-26)23-21(28)20-14-27(25-24-20)17-6-9-22-10-7-17;;/h3-5,14-15,17,22H,6-13H2,1-2H3,(H,23,28);2*1H
InChIKeyMBJOJIPJVIOWDV-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.66
Rot. Bonds6

About N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119872398) has the molecular formula C21H32Cl2N6O and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119872398
Molecular FormulaC21H32Cl2N6O
Molecular Weight455.43 g/mol
Exact Mass454.20
IUPAC NameN-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCC(C)CCN1Cc2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2C1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-15(2)8-11-26-12-16-4-3-5-19(18(16)13-26)23-21(28)20-14-27(25-24-20)17-6-9-22-10-7-17;;/h3-5,14-15,17,22H,6-13H2,1-2H3,(H,23,28);2*1H
InChIKeyMBJOJIPJVIOWDV-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
CID 119872395
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-[2-(ethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714079
N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
1-piperidin-4-yl-N-(2-propylphenyl)triazole-4-carboxamide
CID 75419659
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119898869
[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 91642263
N-(2,3-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119707837
N-[2-(tert-butylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119707297
N-[4-(3-methylbutanoylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119703611
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119872398) is N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is CC(C)CCN1Cc2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2C1.Cl.Cl.
What is the InChIKey of N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is MBJOJIPJVIOWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.2ClH/c1-15(2)8-11-26-12-16-4-3-5-19(18(16)13-26)23-21(28)20-14-27(25-24-20)17-6-9-22-10-7-17;;/h3-5,14-15,17,22H,6-13H2,1-2H3,(H,23,28);2*1H.
What are the key properties of N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119872398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).