4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

C21H27N3O — CID 56913986

IUPAC4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cccc(CCN)c3)CC2=O)c1
InChIInChI=1S/C21H27N3O/c1-16-10-17(2)12-20(11-16)24-9-8-23(15-21(24)25)14-19-5-3-4-18(13-19)6-7-22/h3-5,10-13H,6-9,14-15,22H2,1-2H3
InChIKeyYRHFSXMJZFTANO-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.65
Rot. Bonds5

About 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one (PubChem CID 56913986) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
PubChem CID56913986
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cccc(CCN)c3)CC2=O)c1
InChIInChI=1S/C21H27N3O/c1-16-10-17(2)12-20(11-16)24-9-8-23(15-21(24)25)14-19-5-3-4-18(13-19)6-7-22/h3-5,10-13H,6-9,14-15,22H2,1-2H3
InChIKeyYRHFSXMJZFTANO-UHFFFAOYSA-N
XLogP2.65
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The IUPAC name of 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one (CID 56913986) is 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The canonical SMILES for 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one is Cc1cc(C)cc(N2CCN(Cc3cccc(CCN)c3)CC2=O)c1.
What is the InChIKey of 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The InChIKey is YRHFSXMJZFTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-10-17(2)12-20(11-16)24-9-8-23(15-21(24)25)14-19-5-3-4-18(13-19)6-7-22/h3-5,10-13H,6-9,14-15,22H2,1-2H3.
What are the key properties of 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one has a molecular weight of 337.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one is sourced from PubChem (CID 56913986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).