3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide

C18H27N3O2S — CID 90951227

IUPAC3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
SMILESC=CCNc1cc(C=CC(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C18H27N3O2S/c1-4-11-19-16-14-15(8-10-18(22)20-23)7-9-17(16)24-13-12-21(5-2)6-3/h4,7-10,14,19,23H,1,5-6,11-13H2,2-3H3,(H,20,22)
InChIKeyXGWZEJIDVVURML-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.24
Rot. Bonds11

About 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide

3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide (PubChem CID 90951227) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
PubChem CID90951227
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
SMILESC=CCNc1cc(C=CC(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C18H27N3O2S/c1-4-11-19-16-14-15(8-10-18(22)20-23)7-9-17(16)24-13-12-21(5-2)6-3/h4,7-10,14,19,23H,1,5-6,11-13H2,2-3H3,(H,20,22)
InChIKeyXGWZEJIDVVURML-UHFFFAOYSA-N
XLogP3.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-acetamido-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 42613822
(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 72544182
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
CID 72544404
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
CID 58425805
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
CID 67385624
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-[3-amino-4-[2-[butyl(ethyl)amino]ethyl-propylamino]phenyl]-N-hydroxyprop-2-enamide
CID 143424498
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide (CID 90951227) is 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide is C=CCNc1cc(C=CC(=O)NO)ccc1SCCN(CC)CC.
What is the InChIKey of 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is XGWZEJIDVVURML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-11-19-16-14-15(8-10-18(22)20-23)7-9-17(16)24-13-12-21(5-2)6-3/h4,7-10,14,19,23H,1,5-6,11-13H2,2-3H3,(H,20,22).
What are the key properties of 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide?
3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 349.50 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 90951227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).