4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline

C23H34N4OS — CID 145471234

IUPAC4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline
SMILESCCN(CC)CCOc1ccc(NSc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C23H34N4OS/c1-3-26(4-2)17-18-28-22-9-7-21(8-10-22)25-29-23-11-5-20(6-12-23)19-27-15-13-24-14-16-27/h5-12,24-25H,3-4,13-19H2,1-2H3
InChIKeyBAUCNZDLTKZHEQ-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.93
Rot. Bonds11

About 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline

4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline (PubChem CID 145471234) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline
PubChem CID145471234
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline
SMILESCCN(CC)CCOc1ccc(NSc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C23H34N4OS/c1-3-26(4-2)17-18-28-22-9-7-21(8-10-22)25-29-23-11-5-20(6-12-23)19-27-15-13-24-14-16-27/h5-12,24-25H,3-4,13-19H2,1-2H3
InChIKeyBAUCNZDLTKZHEQ-UHFFFAOYSA-N
XLogP3.93
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
CID 145471478
4-[2-(diethylamino)ethoxy]-N-(2-piperazin-1-ylethyl)benzamide
CID 119448581
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119841235
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
CID 175666917
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824
N-(2-fluorophenyl)sulfanyl-4-(piperazin-1-ylmethyl)aniline
CID 137446609
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(piperidin-1-ylmethyl)benzenesulfonamide
CID 59826267
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline?
The IUPAC name of 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline (CID 145471234) is 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline is CCN(CC)CCOc1ccc(NSc2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline?
The InChIKey is BAUCNZDLTKZHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-3-26(4-2)17-18-28-22-9-7-21(8-10-22)25-29-23-11-5-20(6-12-23)19-27-15-13-24-14-16-27/h5-12,24-25H,3-4,13-19H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline?
4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline has a molecular weight of 414.62 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxy]-N-[4-(piperazin-1-ylmethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 145471234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).