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

C18H18N2O5 — CID 17070188

IUPAC(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18N2O5/c1-24-16-9-5-14(11-17(16)25-2)12-19-18(21)10-6-13-3-7-15(8-4-13)20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+
InChIKeyPLFSCHVIAJZKLE-UXBLZVDNSA-N
MW342.35 g/mol
LogP2.94
Rot. Bonds7

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

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17070188) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17070188
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18N2O5/c1-24-16-9-5-14(11-17(16)25-2)12-19-18(21)10-6-13-3-7-15(8-4-13)20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+
InChIKeyPLFSCHVIAJZKLE-UXBLZVDNSA-N
XLogP2.94
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)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-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
(E)-3-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17070188) is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PLFSCHVIAJZKLE-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-16-9-5-14(11-17(16)25-2)12-19-18(21)10-6-13-3-7-15(8-4-13)20(22)23/h3-11H,12H2,1-2H3,(H,19,21)/b10-6+.
What are the key properties of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 342.35 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17070188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).