2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

C27H25N3O5 — CID 5013466

IUPAC2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-25-16-19(15-20(17-28)27(32)30-21-7-5-4-6-8-21)9-14-24(25)35-18-26(31)29-22-10-12-23(33-2)13-11-22/h4-16H,3,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPPKUYDGYMLXFNQ-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.66
Rot. Bonds10

About 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (PubChem CID 5013466) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
PubChem CID5013466
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-25-16-19(15-20(17-28)27(32)30-21-7-5-4-6-8-21)9-14-24(25)35-18-26(31)29-22-10-12-23(33-2)13-11-22/h4-16H,3,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyPPKUYDGYMLXFNQ-UHFFFAOYSA-N
XLogP4.66
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3923144
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide (CID 5013466) is 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
The InChIKey is PPKUYDGYMLXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-34-25-16-19(15-20(17-28)27(32)30-21-7-5-4-6-8-21)9-14-24(25)35-18-26(31)29-22-10-12-23(33-2)13-11-22/h4-16H,3,18H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide has a molecular weight of 471.51 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 5013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).