(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C26H28N2O4 — CID 52725212

IUPAC(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C26H28N2O4/c1-19-8-5-6-10-22(19)18-28(17-21-9-7-13-27-16-21)25(29)12-11-20-14-23(30-2)26(32-4)24(15-20)31-3/h5-16H,17-18H2,1-4H3/b12-11+
InChIKeyVCPHMKVRXNCXQH-VAWYXSNFSA-N
MW432.52 g/mol
LogP4.66
Rot. Bonds9

About (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 52725212) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID52725212
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C26H28N2O4/c1-19-8-5-6-10-22(19)18-28(17-21-9-7-13-27-16-21)25(29)12-11-20-14-23(30-2)26(32-4)24(15-20)31-3/h5-16H,17-18H2,1-4H3/b12-11+
InChIKeyVCPHMKVRXNCXQH-VAWYXSNFSA-N
XLogP4.66
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75910588
3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
3-chloro-4-ethoxy-5-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 47068322
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55982198
potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
CID 122204871
3-(diethylsulfamoyl)-4-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55983352
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 52725212) is (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2cccnc2)Cc2ccccc2C)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is VCPHMKVRXNCXQH-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-19-8-5-6-10-22(19)18-28(17-21-9-7-13-27-16-21)25(29)12-11-20-14-23(30-2)26(32-4)24(15-20)31-3/h5-16H,17-18H2,1-4H3/b12-11+.
What are the key properties of (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 432.52 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52725212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).