2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone

C16H25N3O — CID 61018544

IUPAC2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCc1ccc(CN(C)CC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C16H25N3O/c1-13-4-5-15(10-14(13)2)11-18(3)12-16(20)19-8-6-17-7-9-19/h4-5,10,17H,6-9,11-12H2,1-3H3
InChIKeyFINRPZUKJHNMPS-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.17
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 61018544) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID61018544
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCc1ccc(CN(C)CC(=O)N2CCNCC2)cc1C
InChIInChI=1S/C16H25N3O/c1-13-4-5-15(10-14(13)2)11-18(3)12-16(20)19-8-6-17-7-9-19/h4-5,10,17H,6-9,11-12H2,1-3H3
InChIKeyFINRPZUKJHNMPS-UHFFFAOYSA-N
XLogP1.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
1-(3,4-dimethylphenyl)-N-methyl-N-(piperazin-1-ylmethyl)methanamine
CID 115230056
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 46333160
2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone
CID 119932464

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 61018544) is 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone is Cc1ccc(CN(C)CC(=O)N2CCNCC2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is FINRPZUKJHNMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-4-5-15(10-14(13)2)11-18(3)12-16(20)19-8-6-17-7-9-19/h4-5,10,17H,6-9,11-12H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 275.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 61018544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).