[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

C17H32Cl2N6O — CID 91642263

IUPAC[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCC(C)CCN1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl
InChIInChI=1S/C17H30N6O.2ClH/c1-14(2)5-8-21-9-11-22(12-10-21)17(24)16-13-23(20-19-16)15-3-6-18-7-4-15;;/h13-15,18H,3-12H2,1-2H3;2*1H
InChIKeyADOWLEJFWSHYHZ-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.85
Rot. Bonds5

About [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (PubChem CID 91642263) has the molecular formula C17H32Cl2N6O and a molecular weight of 407.39 g/mol. Its IUPAC name is [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
PubChem CID91642263
Molecular FormulaC17H32Cl2N6O
Molecular Weight407.39 g/mol
Exact Mass406.20
IUPAC Name[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCC(C)CCN1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl
InChIInChI=1S/C17H30N6O.2ClH/c1-14(2)5-8-21-9-11-22(12-10-21)17(24)16-13-23(20-19-16)15-3-6-18-7-4-15;;/h13-15,18H,3-12H2,1-2H3;2*1H
InChIKeyADOWLEJFWSHYHZ-UHFFFAOYSA-N
XLogP1.85
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119898869
[3-(2-methylpropoxy)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119821796
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 115965181
2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119875924
N,N-bis(3-methylbutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672595
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119832564
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
(2-methylthiomorpholin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119774179
[3-(diethylamino)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843240
1-(1-piperidin-4-yltriazole-4-carbonyl)azetidine-3-carboxylic acid
CID 79311734
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119843531
[3-(dimethylamino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119874479

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (CID 91642263) is [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is CC(C)CCN1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl.
What is the InChIKey of [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is ADOWLEJFWSHYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O.2ClH/c1-14(2)5-8-21-9-11-22(12-10-21)17(24)16-13-23(20-19-16)15-3-6-18-7-4-15;;/h13-15,18H,3-12H2,1-2H3;2*1H.
What are the key properties of [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 407.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 91642263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).