2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

C15H23N3O — CID 60903513

IUPAC2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(CNCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C15H23N3O/c1-13-4-3-5-14(10-13)11-16-12-15(19)18-8-6-17(2)7-9-18/h3-5,10,16H,6-9,11-12H2,1-2H3
InChIKeyNSSGFHQXMCNUJK-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.86
Rot. Bonds4

About 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 60903513) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID60903513
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(CNCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C15H23N3O/c1-13-4-3-5-14(10-13)11-16-12-15(19)18-8-6-17(2)7-9-18/h3-5,10,16H,6-9,11-12H2,1-2H3
InChIKeyNSSGFHQXMCNUJK-UHFFFAOYSA-N
XLogP0.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996744
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996776
2-[(6-methoxynaphthalen-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56799660
N-methyl-2-[(3-methylphenyl)methylamino]acetamide
CID 43214398
2-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 28728842
2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43401971
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 60760102
2-[3-(ethylaminomethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 43278350

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 60903513) is 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cccc(CNCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NSSGFHQXMCNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-13-4-3-5-14(10-13)11-16-12-15(19)18-8-6-17(2)7-9-18/h3-5,10,16H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 261.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 60903513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).