(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H25NO3 — CID 9241150

IUPAC(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO3/c1-15(2)18-9-5-16(6-10-18)8-12-21(23)22-14-17-7-11-19(24-3)20(13-17)25-4/h5-13,15H,14H2,1-4H3,(H,22,23)/b12-8+
InChIKeyFMVQXVHVQUBBHQ-XYOKQWHBSA-N
MW339.44 g/mol
LogP4.16
Rot. Bonds7

About (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 9241150) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID9241150
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO3/c1-15(2)18-9-5-16(6-10-18)8-12-21(23)22-14-17-7-11-19(24-3)20(13-17)25-4/h5-13,15H,14H2,1-4H3,(H,22,23)/b12-8+
InChIKeyFMVQXVHVQUBBHQ-XYOKQWHBSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 9241150) is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is FMVQXVHVQUBBHQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(2)18-9-5-16(6-10-18)8-12-21(23)22-14-17-7-11-19(24-3)20(13-17)25-4/h5-13,15H,14H2,1-4H3,(H,22,23)/b12-8+.
What are the key properties of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 9241150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).