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

C24H36N4OS — CID 145471478

IUPAC4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
SMILESCCN(CC)CCOc1ccc(NSc2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H36N4OS/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/h6-12,19,25H,4-5,13-18,20H2,1-3H3
InChIKeyJZIPKRRZVHKQOS-UHFFFAOYSA-N
MW428.65 g/mol
LogP4.27
Rot. Bonds11

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

4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline (PubChem CID 145471478) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
PubChem CID145471478
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
SMILESCCN(CC)CCOc1ccc(NSc2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H36N4OS/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/h6-12,19,25H,4-5,13-18,20H2,1-3H3
InChIKeyJZIPKRRZVHKQOS-UHFFFAOYSA-N
XLogP4.27
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.27
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;ethane
CID 145471477
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?
The IUPAC name of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline (CID 145471478) is 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline is 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?
The InChIKey is JZIPKRRZVHKQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS/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/h6-12,19,25H,4-5,13-18,20H2,1-3H3.
What are the key properties of 4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline?
4-[2-(diethylamino)ethoxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline has a molecular weight of 428.65 g/mol, XLogP of 4.27, 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 is sourced from PubChem (CID 145471478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).