3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one

C18H29N3O — CID 120980796

IUPAC3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C(C)N(C)CCC(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C18H29N3O/c1-14-5-6-17(15(2)13-14)16(3)20(4)10-7-18(22)21-11-8-19-9-12-21/h5-6,13,16,19H,7-12H2,1-4H3
InChIKeyIEDAZCDWDXXEHN-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.12
Rot. Bonds5

About 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one

3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120980796) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120980796
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C(C)N(C)CCC(=O)N2CCNCC2)c(C)c1
InChIInChI=1S/C18H29N3O/c1-14-5-6-17(15(2)13-14)16(3)20(4)10-7-18(22)21-11-8-19-9-12-21/h5-6,13,16,19H,7-12H2,1-4H3
InChIKeyIEDAZCDWDXXEHN-UHFFFAOYSA-N
XLogP2.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945
3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980681
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 61310486
3-[methyl(3-methylbutan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980944
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982027
N-cyclopentyl-2,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776085
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906
2,4,6-trimethyl-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319234
2-(2,4-dimethylphenyl)-2-piperazin-1-ylacetic acid
CID 54890187
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120980796) is 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one is Cc1ccc(C(C)N(C)CCC(=O)N2CCNCC2)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is IEDAZCDWDXXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14-5-6-17(15(2)13-14)16(3)20(4)10-7-18(22)21-11-8-19-9-12-21/h5-6,13,16,19H,7-12H2,1-4H3.
What are the key properties of 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120980796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).