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

C19H20N2O5 — CID 57309385

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
SMILESCOc1ccc(CNC(=O)C=C(C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H20N2O5/c1-13(15-5-4-6-16(11-15)21(23)24)9-19(22)20-12-14-7-8-17(25-2)18(10-14)26-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGWMBMIKSJMWMBN-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.33
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide (PubChem CID 57309385) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
PubChem CID57309385
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
SMILESCOc1ccc(CNC(=O)C=C(C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H20N2O5/c1-13(15-5-4-6-16(11-15)21(23)24)9-19(22)20-12-14-7-8-17(25-2)18(10-14)26-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGWMBMIKSJMWMBN-UHFFFAOYSA-N
XLogP3.33
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.33
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'}

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Related Compounds

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 39971484
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(3-methoxyphenyl)but-2-enamide
CID 71860116
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide (CID 57309385) is N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide is COc1ccc(CNC(=O)C=C(C)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide?
The InChIKey is GWMBMIKSJMWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(15-5-4-6-16(11-15)21(23)24)9-19(22)20-12-14-7-8-17(25-2)18(10-14)26-3/h4-11H,12H2,1-3H3,(H,20,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide has a molecular weight of 356.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide is sourced from PubChem (CID 57309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).