(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide

C17H23NO3 — CID 114630620

IUPAC(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC2CC(O)C2(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-21-13-8-5-12(6-9-13)7-10-16(20)18-14-11-15(19)17(14,2)3/h5-10,14-15,19H,4,11H2,1-3H3,(H,18,20)/b10-7+
InChIKeyPERUWEPDRIGDNY-JXMROGBWSA-N
MW289.38 g/mol
LogP2.37
Rot. Bonds5

About (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide (PubChem CID 114630620) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
PubChem CID114630620
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC2CC(O)C2(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-21-13-8-5-12(6-9-13)7-10-16(20)18-14-11-15(19)17(14,2)3/h5-10,14-15,19H,4,11H2,1-3H3,(H,18,20)/b10-7+
InChIKeyPERUWEPDRIGDNY-JXMROGBWSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82176955
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
N-[2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 32969433
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 11945993
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide (CID 114630620) is (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC2CC(O)C2(C)C)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
The InChIKey is PERUWEPDRIGDNY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-13-8-5-12(6-9-13)7-10-16(20)18-14-11-15(19)17(14,2)3/h5-10,14-15,19H,4,11H2,1-3H3,(H,18,20)/b10-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide has a molecular weight of 289.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)prop-2-enamide is sourced from PubChem (CID 114630620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).