(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

C19H26N2O5S — CID 46566449

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C19H26N2O5S/c1-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)20-16-9-11-21(12-10-16)27(3,23)24/h4-8,14,16H,1,9-13H2,2-3H3,(H,20,22)/b8-6+
InChIKeyYXLFJCBPRBDMPB-SOFGYWHQSA-N
MW394.49 g/mol
LogP1.81
Rot. Bonds8

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (PubChem CID 46566449) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
PubChem CID46566449
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C19H26N2O5S/c1-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)20-16-9-11-21(12-10-16)27(3,23)24/h4-8,14,16H,1,9-13H2,2-3H3,(H,20,22)/b8-6+
InChIKeyYXLFJCBPRBDMPB-SOFGYWHQSA-N
XLogP1.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 55699824
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181791
3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (CID 46566449) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The InChIKey is YXLFJCBPRBDMPB-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)20-16-9-11-21(12-10-16)27(3,23)24/h4-8,14,16H,1,9-13H2,2-3H3,(H,20,22)/b8-6+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide has a molecular weight of 394.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 46566449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).