(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide

C20H20N4O5 — CID 108852574

IUPAC(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H20N4O5/c1-13(14-4-7-17(28-2)8-5-14)22-12-15(11-21)20(25)23-18-9-6-16(24(26)27)10-19(18)29-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b15-12-
InChIKeyILVNBJOTIWAEBL-QINSGFPZSA-N
MW396.40 g/mol
LogP3.31
Rot. Bonds8

About (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108852574) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108852574
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H20N4O5/c1-13(14-4-7-17(28-2)8-5-14)22-12-15(11-21)20(25)23-18-9-6-16(24(26)27)10-19(18)29-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b15-12-
InChIKeyILVNBJOTIWAEBL-QINSGFPZSA-N
XLogP3.31
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108828801
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108825455
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide (CID 108852574) is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide is COc1ccc(C(C)N/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is ILVNBJOTIWAEBL-QINSGFPZSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13(14-4-7-17(28-2)8-5-14)22-12-15(11-21)20(25)23-18-9-6-16(24(26)27)10-19(18)29-3/h4-10,12-13,22H,1-3H3,(H,23,25)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 396.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108852574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).