(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide

C20H22N4O4 — CID 2423595

IUPAC(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1
InChIInChI=1S/C20H22N4O4/c1-27-8-6-23-19(25)17(13-21)11-15-4-3-5-16(10-15)12-18(14-22)20(26)24-7-9-28-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,25)(H,24,26)/b17-11+,18-12+
InChIKeyMALDNJQLXTVBES-JYFOCSDGSA-N
MW382.42 g/mol
LogP1.03
Rot. Bonds10

About (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide

(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 2423595) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
PubChem CID2423595
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1
InChIInChI=1S/C20H22N4O4/c1-27-8-6-23-19(25)17(13-21)11-15-4-3-5-16(10-15)12-18(14-22)20(26)24-7-9-28-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,25)(H,24,26)/b17-11+,18-12+
InChIKeyMALDNJQLXTVBES-JYFOCSDGSA-N
XLogP1.03
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 6523903
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 100606099
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide (CID 2423595) is (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is MALDNJQLXTVBES-JYFOCSDGSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-8-6-23-19(25)17(13-21)11-15-4-3-5-16(10-15)12-18(14-22)20(26)24-7-9-28-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,25)(H,24,26)/b17-11+,18-12+.
What are the key properties of (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide?
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 2423595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).