(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide

C20H20N4O5 — CID 108853290

IUPAC(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H20N4O5/c1-28-18-7-6-14(10-19(18)29-2)8-9-22-13-15(12-21)20(25)23-16-4-3-5-17(11-16)24(26)27/h3-7,10-11,13,22H,8-9H2,1-2H3,(H,23,25)/b15-13-
InChIKeyPGUPPBMDMYOJQY-SQFISAMPSA-N
MW396.40 g/mol
LogP2.79
Rot. Bonds9

About (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853290) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853290
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H20N4O5/c1-28-18-7-6-14(10-19(18)29-2)8-9-22-13-15(12-21)20(25)23-16-4-3-5-17(11-16)24(26)27/h3-7,10-11,13,22H,8-9H2,1-2H3,(H,23,25)/b15-13-
InChIKeyPGUPPBMDMYOJQY-SQFISAMPSA-N
XLogP2.79
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108815287
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide (CID 108853290) is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide is COc1ccc(CCN/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PGUPPBMDMYOJQY-SQFISAMPSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-28-18-7-6-14(10-19(18)29-2)8-9-22-13-15(12-21)20(25)23-16-4-3-5-17(11-16)24(26)27/h3-7,10-11,13,22H,8-9H2,1-2H3,(H,23,25)/b15-13-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 396.40 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).