N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide

C19H25NO4 — CID 9028988

IUPACN-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC
InChIInChI=1S/C19H25NO4/c1-4-20-18(21)12-24-16-9-8-14(11-17(16)23-3)10-15-7-5-6-13(2)19(15)22/h8-11,13H,4-7,12H2,1-3H3,(H,20,21)/b15-10+/t13-/m0/s1
InChIKeyHNBVNDYTYNSSHL-LERPTODRSA-N
MW331.41 g/mol
LogP2.98
Rot. Bonds6

About N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide

N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide (PubChem CID 9028988) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
PubChem CID9028988
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC NameN-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC
InChIInChI=1S/C19H25NO4/c1-4-20-18(21)12-24-16-9-8-14(11-17(16)23-3)10-15-7-5-6-13(2)19(15)22/h8-11,13H,4-7,12H2,1-3H3,(H,20,21)/b15-10+/t13-/m0/s1
InChIKeyHNBVNDYTYNSSHL-LERPTODRSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 9028845
methyl N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 6910037
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
N-ethyl-2-[4-[(E)-(7-fluoro-4-hydroxy-1-methyl-3-oxo-1H-inden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 132986983
2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 18081509
N-ethyl-2-[2-methoxy-4-[[(3-methylcyclohexyl)methylamino]methyl]phenoxy]acetamide
CID 47628113
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
(2S)-N-ethyl-2-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]propanamide
CID 8751619
N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide (CID 9028988) is N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide is CCNC(=O)COc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide?
The InChIKey is HNBVNDYTYNSSHL-LERPTODRSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-20-18(21)12-24-16-9-8-14(11-17(16)23-3)10-15-7-5-6-13(2)19(15)22/h8-11,13H,4-7,12H2,1-3H3,(H,20,21)/b15-10+/t13-/m0/s1.
What are the key properties of N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide?
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide has a molecular weight of 331.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 9028988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).