(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide

C15H23N3O2S — CID 58425787

IUPAC(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1N
InChIInChI=1S/C15H23N3O2S/c1-3-18(4-2)9-10-21-14-7-5-12(11-13(14)16)6-8-15(19)17-20/h5-8,11,20H,3-4,9-10,16H2,1-2H3,(H,17,19)/b8-6+
InChIKeyMDFHHPZAYBVIME-SOFGYWHQSA-N
MW309.44 g/mol
LogP2.22
Rot. Bonds8

About (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 58425787) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID58425787
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1N
InChIInChI=1S/C15H23N3O2S/c1-3-18(4-2)9-10-21-14-7-5-12(11-13(14)16)6-8-15(19)17-20/h5-8,11,20H,3-4,9-10,16H2,1-2H3,(H,17,19)/b8-6+
InChIKeyMDFHHPZAYBVIME-SOFGYWHQSA-N
XLogP2.22
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide (CID 58425787) is (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide is CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1N.
What is the InChIKey of (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is MDFHHPZAYBVIME-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-18(4-2)9-10-21-14-7-5-12(11-13(14)16)6-8-15(19)17-20/h5-8,11,20H,3-4,9-10,16H2,1-2H3,(H,17,19)/b8-6+.
What are the key properties of (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 309.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58425787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).