(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride

C20H27ClN2O2S — CID 23581800

IUPAC(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl.O
InChIInChI=1S/C20H24N2OS.ClH.H2O/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H;1H2/b14-13+;;
InChIKeyBGDSAZGUWPTUHZ-QDBORUFSSA-N
MW394.97 g/mol
LogP3.98
Rot. Bonds8

About (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride

(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride (PubChem CID 23581800) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
PubChem CID23581800
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl.O
InChIInChI=1S/C20H24N2OS.ClH.H2O/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H;1H2/b14-13+;;
InChIKeyBGDSAZGUWPTUHZ-QDBORUFSSA-N
XLogP3.98
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
(E)-3-(2-chlorophenyl)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]prop-2-enamide
CID 6441423
(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 25111782
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
CID 19378696
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
(E)-N-(2-ethylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 30377596
(E)-N-[2-[3-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 5468182
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
(E)-N-[2-(methylaminomethyl)phenyl]-3-phenylprop-2-enamide
CID 43601058

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride?
The IUPAC name of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride (CID 23581800) is (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride.
What is the SMILES notation for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride?
The canonical SMILES for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride is CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl.O.
What is the InChIKey of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride?
The InChIKey is BGDSAZGUWPTUHZ-QDBORUFSSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH.H2O/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H;1H2/b14-13+;;.
What are the key properties of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride?
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride is sourced from PubChem (CID 23581800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).