2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one

C23H33NO4 — CID 7120460

IUPAC2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
SMILESCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)Cc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H33NO4/c1-6-11-24-17-14-23(4,5)15-19(26)22(17)18(25)12-16-9-10-20(27-7-2)21(13-16)28-8-3/h9-10,13,22H,6-8,11-12,14-15H2,1-5H3/b24-17+
InChIKeyQYLXYZVJSZONMP-JJIBRWJFSA-N
MW387.52 g/mol
LogP4.45
Rot. Bonds9

About 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one

2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one (PubChem CID 7120460) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
PubChem CID7120460
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
SMILESCCC/N=C1\CC(C)(C)CC(=O)C1C(=O)Cc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H33NO4/c1-6-11-24-17-14-23(4,5)15-19(26)22(17)18(25)12-16-9-10-20(27-7-2)21(13-16)28-8-3/h9-10,13,22H,6-8,11-12,14-15H2,1-5H3/b24-17+
InChIKeyQYLXYZVJSZONMP-JJIBRWJFSA-N
XLogP4.45
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7288664
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate
CID 135412409
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
CID 7285269
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1,2-diethoxy-4-propylbenzene
CID 3995471
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one (CID 7120460) is 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one is CCC/N=C1\CC(C)(C)CC(=O)C1C(=O)Cc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one?
The InChIKey is QYLXYZVJSZONMP-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H33NO4/c1-6-11-24-17-14-23(4,5)15-19(26)22(17)18(25)12-16-9-10-20(27-7-2)21(13-16)28-8-3/h9-10,13,22H,6-8,11-12,14-15H2,1-5H3/b24-17+.
What are the key properties of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one?
2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one has a molecular weight of 387.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one is sourced from PubChem (CID 7120460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).