[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

C20H30Cl2N6O — CID 119831869

IUPAC[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCc1ccccc1N1CCN(C(=O)c2nnn(C3CCNCC3)c2C)CC1.Cl.Cl
InChIInChI=1S/C20H28N6O.2ClH/c1-15-5-3-4-6-18(15)24-11-13-25(14-12-24)20(27)19-16(2)26(23-22-19)17-7-9-21-10-8-17;;/h3-6,17,21H,7-14H2,1-2H3;2*1H
InChIKeyLSCKXJWKTGOMTO-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.63
Rot. Bonds3

About [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119831869) has the molecular formula C20H30Cl2N6O and a molecular weight of 441.41 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
PubChem CID119831869
Molecular FormulaC20H30Cl2N6O
Molecular Weight441.41 g/mol
Exact Mass440.19
IUPAC Name[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCc1ccccc1N1CCN(C(=O)c2nnn(C3CCNCC3)c2C)CC1.Cl.Cl
InChIInChI=1S/C20H28N6O.2ClH/c1-15-5-3-4-6-18(15)24-11-13-25(14-12-24)20(27)19-16(2)26(23-22-19)17-7-9-21-10-8-17;;/h3-6,17,21H,7-14H2,1-2H3;2*1H
InChIKeyLSCKXJWKTGOMTO-UHFFFAOYSA-N
XLogP2.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
(4-benzylpiperidin-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119671865
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 119725076
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119399369
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 122148386
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone;hydrochloride
CID 119732397
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 119698748
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 119732398
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119804279

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (CID 119831869) is [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is Cc1ccccc1N1CCN(C(=O)c2nnn(C3CCNCC3)c2C)CC1.Cl.Cl.
What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is LSCKXJWKTGOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.2ClH/c1-15-5-3-4-6-18(15)24-11-13-25(14-12-24)20(27)19-16(2)26(23-22-19)17-7-9-21-10-8-17;;/h3-6,17,21H,7-14H2,1-2H3;2*1H.
What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 441.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119831869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).