3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide

C28H38N2O6 — CID 140995406

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide
SMILESCCCCCCCCOCC(=O)N(C)c1cccc(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)c1
InChIInChI=1S/C28H38N2O6/c1-5-6-7-8-9-10-16-36-20-27(32)30(2)23-13-11-12-22(19-23)29-26(31)15-14-21-17-24(34-3)28(33)25(18-21)35-4/h11-15,17-19,33H,5-10,16,20H2,1-4H3,(H,29,31)
InChIKeyIXDBBDQQXTYOGK-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.40
Rot. Bonds15

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide (PubChem CID 140995406) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide
PubChem CID140995406
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide
SMILESCCCCCCCCOCC(=O)N(C)c1cccc(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)c1
InChIInChI=1S/C28H38N2O6/c1-5-6-7-8-9-10-16-36-20-27(32)30(2)23-13-11-12-22(19-23)29-26(31)15-14-21-17-24(34-3)28(33)25(18-21)35-4/h11-15,17-19,33H,5-10,16,20H2,1-4H3,(H,29,31)
InChIKeyIXDBBDQQXTYOGK-UHFFFAOYSA-N
XLogP5.40
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46762156
3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
CID 54182223
N-[4-[acetyl(methyl)amino]phenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 103598851
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
(E)-N-(3-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 60533788
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
CID 67309500
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32849699
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide (CID 140995406) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide is CCCCCCCCOCC(=O)N(C)c1cccc(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)c1.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide?
The InChIKey is IXDBBDQQXTYOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-5-6-7-8-9-10-16-36-20-27(32)30(2)23-13-11-12-22(19-23)29-26(31)15-14-21-17-24(34-3)28(33)25(18-21)35-4/h11-15,17-19,33H,5-10,16,20H2,1-4H3,(H,29,31).
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide?
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 498.62 g/mol, XLogP of 5.40, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 140995406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).