3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C25H26N2O3 — CID 75910588

IUPAC3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1OC
InChIInChI=1S/C25H26N2O3/c1-19-7-4-5-9-22(19)18-27(17-21-8-6-14-26-16-21)25(28)13-11-20-10-12-23(29-2)24(15-20)30-3/h4-16H,17-18H2,1-3H3
InChIKeyLYQSTPGLIMEBPR-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.65
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 75910588) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID75910588
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1OC
InChIInChI=1S/C25H26N2O3/c1-19-7-4-5-9-22(19)18-27(17-21-8-6-14-26-16-21)25(28)13-11-20-10-12-23(29-2)24(15-20)30-3/h4-16H,17-18H2,1-3H3
InChIKeyLYQSTPGLIMEBPR-UHFFFAOYSA-N
XLogP4.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52725212
3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55982198
3-(diethylsulfamoyl)-4-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55983352
3-chloro-4-ethoxy-5-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 47068322
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate
CID 3641524
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 75910588) is 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc(C=CC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is LYQSTPGLIMEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-19-7-4-5-9-22(19)18-27(17-21-8-6-14-26-16-21)25(28)13-11-20-10-12-23(29-2)24(15-20)30-3/h4-16H,17-18H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 402.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 75910588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).