4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline

C28H35N3O2S — CID 145113430

IUPAC4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline
SMILESCOc1ccc(CN2CCN(c3ccc(NSc4ccc(C)cc4)cc3)CC2(C)C)cc1OC
InChIInChI=1S/C28H35N3O2S/c1-21-6-13-25(14-7-21)34-29-23-9-11-24(12-10-23)30-16-17-31(28(2,3)20-30)19-22-8-15-26(32-4)27(18-22)33-5/h6-15,18,29H,16-17,19-20H2,1-5H3
InChIKeyFLJIAKBGJRAUGX-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.23
Rot. Bonds8

About 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline

4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline (PubChem CID 145113430) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline.

Molecular Properties

Compound Name4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline
PubChem CID145113430
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline
SMILESCOc1ccc(CN2CCN(c3ccc(NSc4ccc(C)cc4)cc3)CC2(C)C)cc1OC
InChIInChI=1S/C28H35N3O2S/c1-21-6-13-25(14-7-21)34-29-23-9-11-24(12-10-23)30-16-17-31(28(2,3)20-30)19-22-8-15-26(32-4)27(18-22)33-5/h6-15,18,29H,16-17,19-20H2,1-5H3
InChIKeyFLJIAKBGJRAUGX-UHFFFAOYSA-N
XLogP6.23
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(4-methylphenyl)sulfanylaniline
CID 143111973
4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-N-(3-fluorophenyl)sulfanylaniline
CID 145113361
ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
1-[(3,4-dimethoxyphenyl)methyl]-2,2,5,5-tetramethylpiperazine
CID 64840494
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
4-methoxy-N-methyl-3-(4-methylanilino)sulfanylaniline
CID 156859678
[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate
CID 145113198
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
CID 145113009

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline?
The IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline (CID 145113430) is 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline.
What is the SMILES notation for 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline?
The canonical SMILES for 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline is COc1ccc(CN2CCN(c3ccc(NSc4ccc(C)cc4)cc3)CC2(C)C)cc1OC.
What is the InChIKey of 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline?
The InChIKey is FLJIAKBGJRAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-21-6-13-25(14-7-21)34-29-23-9-11-24(12-10-23)30-16-17-31(28(2,3)20-30)19-22-8-15-26(32-4)27(18-22)33-5/h6-15,18,29H,16-17,19-20H2,1-5H3.
What are the key properties of 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline?
4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline has a molecular weight of 477.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpiperazin-1-yl]-N-(4-methylphenyl)sulfanylaniline is sourced from PubChem (CID 145113430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).