2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H29NO4 — CID 135455184

IUPAC2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H29NO4/c1-6-15(20-16(23)12-21(2,3)13-17(20)24)22-10-9-14-7-8-18(25-4)19(11-14)26-5/h7-8,11,23H,6,9-10,12-13H2,1-5H3/b22-15+
InChIKeySIHFDBBLGWUTQJ-PXLXIMEGSA-N
MW359.47 g/mol
LogP4.30
Rot. Bonds7

About 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135455184) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135455184
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C21H29NO4/c1-6-15(20-16(23)12-21(2,3)13-17(20)24)22-10-9-14-7-8-18(25-4)19(11-14)26-5/h7-8,11,23H,6,9-10,12-13H2,1-5H3/b22-15+
InChIKeySIHFDBBLGWUTQJ-PXLXIMEGSA-N
XLogP4.30
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-4,4-dimethyl-N-phenylcyclohexene-1-carboxamide
CID 135402306
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
CID 135439376
3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135439409
2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13464732
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-[(4-ethoxy-3-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1299439
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135455184) is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SIHFDBBLGWUTQJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-15(20-16(23)12-21(2,3)13-17(20)24)22-10-9-14-7-8-18(25-4)19(11-14)26-5/h7-8,11,23H,6,9-10,12-13H2,1-5H3/b22-15+.
What are the key properties of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 359.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135455184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).