(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C22H23N5O5 — CID 126069486

IUPAC(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(N)=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O5/c1-3-26(4-2)18-9-8-15(10-16(13-23)22(24)29)20(12-18)32-14-21(28)25-17-6-5-7-19(11-17)27(30)31/h5-12H,3-4,14H2,1-2H3,(H2,24,29)(H,25,28)/b16-10+
InChIKeyGYSJCJSOUFOZOX-MHWRWJLKSA-N
MW437.46 g/mol
LogP2.85
Rot. Bonds10

About (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126069486) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126069486
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(N)=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O5/c1-3-26(4-2)18-9-8-15(10-16(13-23)22(24)29)20(12-18)32-14-21(28)25-17-6-5-7-19(11-17)27(30)31/h5-12H,3-4,14H2,1-2H3,(H2,24,29)(H,25,28)/b16-10+
InChIKeyGYSJCJSOUFOZOX-MHWRWJLKSA-N
XLogP2.85
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126351833
3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126069233
2-[5-(diethylamino)-2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126280265
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
CID 124662958
2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126156960
2-[5-(diethylamino)-2-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 124665356
2-[5-(diethylamino)-2-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 124665042
(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
2-[(5E)-5-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126335048
2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
CID 126255181

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126069486) is (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is GYSJCJSOUFOZOX-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-3-26(4-2)18-9-8-15(10-16(13-23)22(24)29)20(12-18)32-14-21(28)25-17-6-5-7-19(11-17)27(30)31/h5-12H,3-4,14H2,1-2H3,(H2,24,29)(H,25,28)/b16-10+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 437.46 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126069486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).