2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride

C18H33Cl2N7O2 — CID 119875924

IUPAC2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCCN(CC)CC(=O)N1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl
InChIInChI=1S/C18H31N7O2.2ClH/c1-3-22(4-2)14-17(26)23-9-11-24(12-10-23)18(27)16-13-25(21-20-16)15-5-7-19-8-6-15;;/h13,15,19H,3-12,14H2,1-2H3;2*1H
InChIKeyBWLCTQIWDMTJPK-UHFFFAOYSA-N
MW450.42 g/mol
LogP0.67
Rot. Bonds6

About 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride

2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119875924) has the molecular formula C18H33Cl2N7O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119875924
Molecular FormulaC18H33Cl2N7O2
Molecular Weight450.42 g/mol
Exact Mass449.21
IUPAC Name2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCCN(CC)CC(=O)N1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl
InChIInChI=1S/C18H31N7O2.2ClH/c1-3-22(4-2)14-17(26)23-9-11-24(12-10-23)18(27)16-13-25(21-20-16)15-5-7-19-8-6-15;;/h13,15,19H,3-12,14H2,1-2H3;2*1H
InChIKeyBWLCTQIWDMTJPK-UHFFFAOYSA-N
XLogP0.67
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(diethylamino)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843240
[4-(3-methylbutyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 91642263
N,N-diethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671423
(2,2-dimethylthiomorpholin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119791841
(2-methylthiomorpholin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119774179
[4-(N-methylanilino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119900181
[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
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 115965181
(3-methoxyphenyl)-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119727463
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119832564
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119843532

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119875924) is 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride is CCN(CC)CC(=O)N1CCN(C(=O)c2cn(C3CCNCC3)nn2)CC1.Cl.Cl.
What is the InChIKey of 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is BWLCTQIWDMTJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2.2ClH/c1-3-22(4-2)14-17(26)23-9-11-24(12-10-23)18(27)16-13-25(21-20-16)15-5-7-19-8-6-15;;/h13,15,19H,3-12,14H2,1-2H3;2*1H.
What are the key properties of 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 450.42 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119875924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).