(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide

C21H29NO4 — CID 9028959

IUPAC(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C2\CCC[C@@H](C)C2=O)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C21H29NO4/c1-6-25-19-13-16(12-17-9-7-8-14(2)20(17)23)10-11-18(19)26-15(3)21(24)22(4)5/h10-15H,6-9H2,1-5H3/b17-12+/t14-,15-/m1/s1
InChIKeyIHKNFRJJNMGMBJ-DYNPQAPLSA-N
MW359.47 g/mol
LogP3.71
Rot. Bonds6

About (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide

(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide (PubChem CID 9028959) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
PubChem CID9028959
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C2\CCC[C@@H](C)C2=O)ccc1O[C@H](C)C(=O)N(C)C
InChIInChI=1S/C21H29NO4/c1-6-25-19-13-16(12-17-9-7-8-14(2)20(17)23)10-11-18(19)26-15(3)21(24)22(4)5/h10-15H,6-9H2,1-5H3/b17-12+/t14-,15-/m1/s1
InChIKeyIHKNFRJJNMGMBJ-DYNPQAPLSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide with MolForge

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Related Compounds

methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 9028845
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
2-[2-ethoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 55433950
(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9357953
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 43122479
2-[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17486533
(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
CID 9448352
(2R)-2-[2-ethoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9213816
N-[(Z)-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 9359256

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide (CID 9028959) is (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide is CCOc1cc(/C=C2\CCC[C@@H](C)C2=O)ccc1O[C@H](C)C(=O)N(C)C.
What is the InChIKey of (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide?
The InChIKey is IHKNFRJJNMGMBJ-DYNPQAPLSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-25-19-13-16(12-17-9-7-8-14(2)20(17)23)10-11-18(19)26-15(3)21(24)22(4)5/h10-15H,6-9H2,1-5H3/b17-12+/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide?
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide has a molecular weight of 359.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 9028959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).