N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C18H18N2O5 — CID 613031

IUPACN-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OCCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-16-7-9-17(10-8-16)25-13-12-19-18(21)11-4-14-2-5-15(6-3-14)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)
InChIKeyVENBAZITWXOZFP-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.81
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 613031) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID613031
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OCCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-24-16-7-9-17(10-8-16)25-13-12-19-18(21)11-4-14-2-5-15(6-3-14)20(22)23/h2-11H,12-13H2,1H3,(H,19,21)
InChIKeyVENBAZITWXOZFP-UHFFFAOYSA-N
XLogP2.81
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3127033
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94848384
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 613031) is N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(OCCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VENBAZITWXOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-16-7-9-17(10-8-16)25-13-12-19-18(21)11-4-14-2-5-15(6-3-14)20(22)23/h2-11H,12-13H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 342.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 613031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).