4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride

C18H25ClN6O2 — CID 154891465

IUPAC4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3cn(CCN)nn3)C(C)C2=O)c1.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-13-4-3-5-15(10-13)11-22-8-9-24(14(2)17(22)25)18(26)16-12-23(7-6-19)21-20-16;/h3-5,10,12,14H,6-9,11,19H2,1-2H3;1H
InChIKeyVYHYEMYSIKCUIP-UHFFFAOYSA-N
MW392.89 g/mol
LogP0.84
Rot. Bonds5

About 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride

4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride (PubChem CID 154891465) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
PubChem CID154891465
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3cn(CCN)nn3)C(C)C2=O)c1.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-13-4-3-5-15(10-13)11-22-8-9-24(14(2)17(22)25)18(26)16-12-23(7-6-19)21-20-16;/h3-5,10,12,14H,6-9,11,19H2,1-2H3;1H
InChIKeyVYHYEMYSIKCUIP-UHFFFAOYSA-N
XLogP0.84
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
CID 46998864
N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
(2R)-N-(2,3-difluorophenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 125174412
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126428979
5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 124753780
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
CID 10658150
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120572401
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 70759510
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 133119298
1-(2-aminoethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]triazole-4-carboxamide
CID 81360225
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
[1-(2-aminoethyl)triazol-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938031

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride (CID 154891465) is 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride is Cc1cccc(CN2CCN(C(=O)c3cn(CCN)nn3)C(C)C2=O)c1.Cl.
What is the InChIKey of 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride?
The InChIKey is VYHYEMYSIKCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.ClH/c1-13-4-3-5-15(10-13)11-22-8-9-24(14(2)17(22)25)18(26)16-12-23(7-6-19)21-20-16;/h3-5,10,12,14H,6-9,11,19H2,1-2H3;1H.
What are the key properties of 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride?
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 154891465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).