4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane

C23H35N3O2 — CID 145113346

IUPAC4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
SMILESCC.CCNc1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C21H29N3O2.C2H6/c1-4-22-18-6-8-19(9-7-18)24-13-11-23(12-14-24)16-17-5-10-20(25-2)21(15-17)26-3;1-2/h5-10,15,22H,4,11-14,16H2,1-3H3;1-2H3
InChIKeyNWHBZOXZMVAVRF-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane

4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane (PubChem CID 145113346) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane.

Molecular Properties

Compound Name4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
PubChem CID145113346
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
SMILESCC.CCNc1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C21H29N3O2.C2H6/c1-4-22-18-6-8-19(9-7-18)24-13-11-23(12-14-24)16-17-5-10-20(25-2)21(15-17)26-3;1-2/h5-10,15,22H,4,11-14,16H2,1-3H3;1-2H3
InChIKeyNWHBZOXZMVAVRF-UHFFFAOYSA-N
XLogP4.48
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 19644592
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane?
The IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane (CID 145113346) is 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane.
What is the SMILES notation for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane?
The canonical SMILES for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane is CC.CCNc1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane?
The InChIKey is NWHBZOXZMVAVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.C2H6/c1-4-22-18-6-8-19(9-7-18)24-13-11-23(12-14-24)16-17-5-10-20(25-2)21(15-17)26-3;1-2/h5-10,15,22H,4,11-14,16H2,1-3H3;1-2H3.
What are the key properties of 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane?
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane has a molecular weight of 385.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane is sourced from PubChem (CID 145113346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).