3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide

C25H33NO5 — CID 20633329

IUPAC3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1
InChIInChI=1S/C25H33NO5/c1-5-6-7-8-15-26-21(27)14-13-18-9-11-19(12-10-18)16-20-17(2)22(28)24(30-3)25(31-4)23(20)29/h9-12H,5-8,13-16H2,1-4H3,(H,26,27)
InChIKeyRFWWTPWKJYTFEE-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.83
Rot. Bonds12

About 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide

3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide (PubChem CID 20633329) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide.

Molecular Properties

Compound Name3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide
PubChem CID20633329
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1
InChIInChI=1S/C25H33NO5/c1-5-6-7-8-15-26-21(27)14-13-18-9-11-19(12-10-18)16-20-17(2)22(28)24(30-3)25(31-4)23(20)29/h9-12H,5-8,13-16H2,1-4H3,(H,26,27)
InChIKeyRFWWTPWKJYTFEE-UHFFFAOYSA-N
XLogP3.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
3-(3-methyl-2-oxo-1H-quinolin-7-yl)-N-pentylpropanamide
CID 110390014
N-(5-bromopentyl)-3-(4-methoxyphenyl)propanamide
CID 107321632
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
N-(4-phenylbutyl)hexanamide
CID 4985988
N-hexyl-3-phenylpropanamide;N-prop-2-enylformamide
CID 143196277
N-(6-iodohexyl)-3-(4-methylphenyl)propanamide
CID 107848485
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
CID 14822010
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide?
The IUPAC name of 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide (CID 20633329) is 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide.
What is the SMILES notation for 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide?
The canonical SMILES for 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide is CCCCCCNC(=O)CCc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1.
What is the InChIKey of 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide?
The InChIKey is RFWWTPWKJYTFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-5-6-7-8-15-26-21(27)14-13-18-9-11-19(12-10-18)16-20-17(2)22(28)24(30-3)25(31-4)23(20)29/h9-12H,5-8,13-16H2,1-4H3,(H,26,27).
What are the key properties of 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide?
3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide has a molecular weight of 427.54 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide is sourced from PubChem (CID 20633329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).