2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C24H35NO4 — CID 7304194

IUPAC2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1ccc(OCC)c(OCC)c1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C24H35NO4/c1-6-9-18(23-19(26)15-24(4,5)16-20(23)27)25-13-12-17-10-11-21(28-7-2)22(14-17)29-8-3/h10-11,14,23H,6-9,12-13,15-16H2,1-5H3/b25-18+
InChIKeyNYMSUCSVZWLYDH-XIEYBQDHSA-N
MW401.55 g/mol
LogP4.84
Rot. Bonds10

About 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7304194) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7304194
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1ccc(OCC)c(OCC)c1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C24H35NO4/c1-6-9-18(23-19(26)15-24(4,5)16-20(23)27)25-13-12-17-10-11-21(28-7-2)22(14-17)29-8-3/h10-11,14,23H,6-9,12-13,15-16H2,1-5H3/b25-18+
InChIKeyNYMSUCSVZWLYDH-XIEYBQDHSA-N
XLogP4.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.84
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-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-3-propyliminocyclohexan-1-one
CID 7120460
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
2-(C-ethyl-N-propylcarbonimidoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7431725
1,2-diethoxy-4-propylbenzene
CID 3995471
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
CID 111026044
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111026080
2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 111245699
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111026079
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
1,2-diethoxy-4-(3-ethoxypropyl)benzene
CID 142643440

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7304194) is 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CCC/C(=N\CCc1ccc(OCC)c(OCC)c1)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NYMSUCSVZWLYDH-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H35NO4/c1-6-9-18(23-19(26)15-24(4,5)16-20(23)27)25-13-12-17-10-11-21(28-7-2)22(14-17)29-8-3/h10-11,14,23H,6-9,12-13,15-16H2,1-5H3/b25-18+.
What are the key properties of 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 401.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3,4-diethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7304194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).