3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride

C16H24ClN3O2 — CID 119311717

IUPAC3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)CCN)CC1.Cl
InChIInChI=1S/C16H23N3O2.ClH/c1-13-4-2-3-5-14(13)12-16(21)19-10-8-18(9-11-19)15(20)6-7-17;/h2-5H,6-12,17H2,1H3;1H
InChIKeySJPFAEBETISAEY-UHFFFAOYSA-N
MW325.84 g/mol
LogP0.98
Rot. Bonds4

About 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride

3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119311717) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119311717
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)CCN)CC1.Cl
InChIInChI=1S/C16H23N3O2.ClH/c1-13-4-2-3-5-14(13)12-16(21)19-10-8-18(9-11-19)15(20)6-7-17;/h2-5H,6-12,17H2,1H3;1H
InChIKeySJPFAEBETISAEY-UHFFFAOYSA-N
XLogP0.98
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 120929572
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride (CID 119311717) is 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride is Cc1ccccc1CC(=O)N1CCN(C(=O)CCN)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is SJPFAEBETISAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c1-13-4-2-3-5-14(13)12-16(21)19-10-8-18(9-11-19)15(20)6-7-17;/h2-5H,6-12,17H2,1H3;1H.
What are the key properties of 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride?
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).