2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide

C25H27N3O4 — CID 3140809

IUPAC2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H27N3O4/c26-16-21(25(30)27-13-12-19-5-2-1-3-6-19)15-20-8-10-22(11-9-20)32-18-24(29)28-17-23-7-4-14-31-23/h1-3,5-6,8-11,15,23H,4,7,12-14,17-18H2,(H,27,30)(H,28,29)
InChIKeyJWQMIVAVFNVQHP-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.63
Rot. Bonds10

About 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide

2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 3140809) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID3140809
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H27N3O4/c26-16-21(25(30)27-13-12-19-5-2-1-3-6-19)15-20-8-10-22(11-9-20)32-18-24(29)28-17-23-7-4-14-31-23/h1-3,5-6,8-11,15,23H,4,7,12-14,17-18H2,(H,27,30)(H,28,29)
InChIKeyJWQMIVAVFNVQHP-UHFFFAOYSA-N
XLogP2.63
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40796321
2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
CID 3139313
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide (CID 3140809) is 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide is N#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is JWQMIVAVFNVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c26-16-21(25(30)27-13-12-19-5-2-1-3-6-19)15-20-8-10-22(11-9-20)32-18-24(29)28-17-23-7-4-14-31-23/h1-3,5-6,8-11,15,23H,4,7,12-14,17-18H2,(H,27,30)(H,28,29).
What are the key properties of 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide?
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 3140809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).