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

C28H27N3O5 — CID 3958145

IUPACN-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-26-16-21(15-22(17-29)28(33)30-18-20-7-5-4-6-8-20)9-14-25(26)36-19-27(32)31-23-10-12-24(34-2)13-11-23/h4-16H,3,18-19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyPHARRUXBSYEEDJ-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.33
Rot. Bonds11

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

N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 3958145) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID3958145
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC NameN-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-26-16-21(15-22(17-29)28(33)30-18-20-7-5-4-6-8-20)9-14-25(26)36-19-27(32)31-23-10-12-24(34-2)13-11-23/h4-16H,3,18-19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyPHARRUXBSYEEDJ-UHFFFAOYSA-N
XLogP4.33
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.33
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-phenylprop-2-enamide
CID 5013466
(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(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
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714
(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
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 3958145) is N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is PHARRUXBSYEEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-35-26-16-21(15-22(17-29)28(33)30-18-20-7-5-4-6-8-20)9-14-25(26)36-19-27(32)31-23-10-12-24(34-2)13-11-23/h4-16H,3,18-19H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 485.54 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3958145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).