4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one

C16H25N3O — CID 63606658

IUPAC4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one
SMILESCCNCc1ccc(N2CCNC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H25N3O/c1-5-17-11-13-6-7-14(10-12(13)2)19-9-8-18-15(20)16(19,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,18,20)
InChIKeyQRLNLGSEMVGOPJ-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one

4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606658) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606658
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one
SMILESCCNCc1ccc(N2CCNC(=O)C2(C)C)cc1C
InChIInChI=1S/C16H25N3O/c1-5-17-11-13-6-7-14(10-12(13)2)19-9-8-18-15(20)16(19,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,18,20)
InChIKeyQRLNLGSEMVGOPJ-UHFFFAOYSA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
CID 65366483
3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one
CID 114065828
4-[3-chloro-2-(ethylaminomethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 63606655
4-[4-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazin-2-one
CID 78946536
4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 102824220
N-[[4-(8-azaspiro[4.5]decan-8-yl)-2-methylphenyl]methyl]ethanamine
CID 63158568
4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889685
6-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-(methylamino)-1,3-dihydroindol-2-one
CID 63597041
4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 63605920
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
CID 63607098
2-[4-[4-(ethylaminomethyl)-3-methylphenyl]piperazin-1-yl]ethanol
CID 62135193
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-methylbenzaldehyde
CID 63597221

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one (CID 63606658) is 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one is CCNCc1ccc(N2CCNC(=O)C2(C)C)cc1C.
What is the InChIKey of 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is QRLNLGSEMVGOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-17-11-13-6-7-14(10-12(13)2)19-9-8-18-15(20)16(19,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,18,20).
What are the key properties of 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one?
4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)-3-methylphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).