3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

C19H17N3O5 — CID 55798876

IUPAC3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C19H17N3O5/c1-26-18-12-14(6-8-17(18)27-11-10-20)7-9-19(23)21-13-15-4-2-3-5-16(15)22(24)25/h2-9,12H,11,13H2,1H3,(H,21,23)
InChIKeyNIQFWUIYWNSKBI-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.84
Rot. Bonds8

About 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (PubChem CID 55798876) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
PubChem CID55798876
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C19H17N3O5/c1-26-18-12-14(6-8-17(18)27-11-10-20)7-9-19(23)21-13-15-4-2-3-5-16(15)22(24)25/h2-9,12H,11,13H2,1H3,(H,21,23)
InChIKeyNIQFWUIYWNSKBI-UHFFFAOYSA-N
XLogP2.84
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 9304211
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480698
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (CID 55798876) is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is COc1cc(C=CC(=O)NCc2ccccc2[N+](=O)[O-])ccc1OCC#N.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is NIQFWUIYWNSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-26-18-12-14(6-8-17(18)27-11-10-20)7-9-19(23)21-13-15-4-2-3-5-16(15)22(24)25/h2-9,12H,11,13H2,1H3,(H,21,23).
What are the key properties of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 367.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 55798876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).