2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone

C16H25N3O — CID 61310486

IUPAC2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
SMILESCc1cccc(C(C)N(C)CC(=O)N2CCNCC2)c1
InChIInChI=1S/C16H25N3O/c1-13-5-4-6-15(11-13)14(2)18(3)12-16(20)19-9-7-17-8-10-19/h4-6,11,14,17H,7-10,12H2,1-3H3
InChIKeyNIJCXWDGMSIMQF-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.42
Rot. Bonds4

About 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone

2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone (PubChem CID 61310486) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
PubChem CID61310486
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
SMILESCc1cccc(C(C)N(C)CC(=O)N2CCNCC2)c1
InChIInChI=1S/C16H25N3O/c1-13-5-4-6-15(11-13)14(2)18(3)12-16(20)19-9-7-17-8-10-19/h4-6,11,14,17H,7-10,12H2,1-3H3
InChIKeyNIJCXWDGMSIMQF-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
2-[1-(4-ethylphenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61017886
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 61018016
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797
3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285
1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
CID 43604055
2-[methyl(propan-2-yl)amino]-1-piperazin-1-ylethanone
CID 24701593
2-amino-2-(3-methylphenyl)-1-piperazin-1-ylethanone
CID 82510307
3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980796

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone (CID 61310486) is 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone is Cc1cccc(C(C)N(C)CC(=O)N2CCNCC2)c1.
What is the InChIKey of 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone?
The InChIKey is NIJCXWDGMSIMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-5-4-6-15(11-13)14(2)18(3)12-16(20)19-9-7-17-8-10-19/h4-6,11,14,17H,7-10,12H2,1-3H3.
What are the key properties of 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone?
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 275.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 61310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).