4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline

C21H29N3 — CID 3902289

IUPAC4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline
SMILESCCc1ccc(C(c2ccc(N(C)C)cc2)N2CCNCC2)cc1
InChIInChI=1S/C21H29N3/c1-4-17-5-7-18(8-6-17)21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3
InChIKeyJYBWQDSZFIWILF-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.31
Rot. Bonds5

About 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline

4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline (PubChem CID 3902289) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline
PubChem CID3902289
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline
SMILESCCc1ccc(C(c2ccc(N(C)C)cc2)N2CCNCC2)cc1
InChIInChI=1S/C21H29N3/c1-4-17-5-7-18(8-6-17)21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3
InChIKeyJYBWQDSZFIWILF-UHFFFAOYSA-N
XLogP3.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
N,N-dimethyl-4-[piperazin-1-yl(thiophen-2-yl)methyl]aniline
CID 4988870
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
1-[(1R)-1-(4-ethylphenyl)-2,2-difluoroethyl]piperazine
CID 171281145
N,N-dimethyl-4-(1-piperazin-1-yl-2-pyrrolidin-1-ylethyl)aniline
CID 83977914
4-[1,4-diazepan-1-yl-(3-methylthiophen-2-yl)methyl]-N,N-dimethylaniline
CID 3844654
2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3458423
1-[(1R)-1-(4-ethylphenyl)but-3-enyl]piperazine
CID 171293770
1-[(1S)-1-(4-ethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180890
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171281149
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline (CID 3902289) is 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline is CCc1ccc(C(c2ccc(N(C)C)cc2)N2CCNCC2)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline?
The InChIKey is JYBWQDSZFIWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-4-17-5-7-18(8-6-17)21(24-15-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3.
What are the key properties of 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline?
4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline has a molecular weight of 323.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 3902289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).