2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C22H31NO5 — CID 7288664

IUPAC2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOc1ccc(C/C(=N/CCO)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,21,24H,5-6,9-11,13-14H2,1-4H3/b23-16-
InChIKeyAKCVULKZDMATIR-KQWNVCNZSA-N
MW389.49 g/mol
LogP3.03
Rot. Bonds9

About 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7288664) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7288664
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOc1ccc(C/C(=N/CCO)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,21,24H,5-6,9-11,13-14H2,1-4H3/b23-16-
InChIKeyAKCVULKZDMATIR-KQWNVCNZSA-N
XLogP3.03
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7304194
2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
CID 7120460
2-[[2-(3,4-diethoxyphenyl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylidene]amino]acetate
CID 135412409
2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7431725
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61489590
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(3,4-diethoxyphenyl)ethanimidamide
CID 4071975
1,2-diethoxy-4-(3-ethoxypropyl)benzene
CID 142643440
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-methylacetamide
CID 54931035
1-[3-(aminomethyl)-4-ethoxyphenyl]-4,4-dimethylpiperidine-2,6-dione
CID 63763210
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334

Frequently Asked Questions

What is the IUPAC name of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7288664) is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CCOc1ccc(C/C(=N/CCO)C2C(=O)CC(C)(C)CC2=O)cc1OCC.
What is the InChIKey of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is AKCVULKZDMATIR-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,21,24H,5-6,9-11,13-14H2,1-4H3/b23-16-.
What are the key properties of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 389.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7288664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).