4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane

C26H42N4OS — CID 145471477

IUPAC4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane
SMILESCC.CCN(CC)CCOc1ccc(NSc2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H36N4OS.C2H6/c1-4-27(5-2)17-18-29-23-11-9-22(10-12-23)25-30-24-8-6-7-21(19-24)20-28-15-13-26(3)14-16-28;1-2/h6-12,19,25H,4-5,13-18,20H2,1-3H3;1-2H3
InChIKeyYOTOKVGQMVCIDZ-UHFFFAOYSA-N
MW458.72 g/mol
LogP5.30
Rot. Bonds11

About 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane

4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane (PubChem CID 145471477) has the molecular formula C26H42N4OS and a molecular weight of 458.72 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane
PubChem CID145471477
Molecular FormulaC26H42N4OS
Molecular Weight458.72 g/mol
Exact Mass458.31
IUPAC Name4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane
SMILESCC.CCN(CC)CCOc1ccc(NSc2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H36N4OS.C2H6/c1-4-27(5-2)17-18-29-23-11-9-22(10-12-23)25-30-24-8-6-7-21(19-24)20-28-15-13-26(3)14-16-28;1-2/h6-12,19,25H,4-5,13-18,20H2,1-3H3;1-2H3
InChIKeyYOTOKVGQMVCIDZ-UHFFFAOYSA-N
XLogP5.30
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
CID 145471478
4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline
CID 145471234
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(piperidin-1-ylmethyl)benzenesulfonamide
CID 59826267
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826213
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 25017650
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
CID 118954533
2-[4-[[[3-[(benzylamino)methyl]phenyl]sulfanyl-methylamino]methyl]phenoxy]-N,N-diethylethanamine;ethane
CID 145471537
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
CID 82888943

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane?
The IUPAC name of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane (CID 145471477) is 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane is CC.CCN(CC)CCOc1ccc(NSc2cccc(CN3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane?
The InChIKey is YOTOKVGQMVCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS.C2H6/c1-4-27(5-2)17-18-29-23-11-9-22(10-12-23)25-30-24-8-6-7-21(19-24)20-28-15-13-26(3)14-16-28;1-2/h6-12,19,25H,4-5,13-18,20H2,1-3H3;1-2H3.
What are the key properties of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane?
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane has a molecular weight of 458.72 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline;ethane is sourced from PubChem (CID 145471477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).