(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C24H25N3O4 — CID 6277803

IUPAC(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-17-4-8-20(9-5-17)27-23(28)16-31-21-10-6-18(7-11-21)13-19(14-25)24(29)26-15-22-3-2-12-30-22/h4-11,13,22H,2-3,12,15-16H2,1H3,(H,26,29)(H,27,28)/b19-13+
InChIKeyLGXBZNQMFGUKRN-CPNJWEJPSA-N
MW419.48 g/mol
LogP3.21
Rot. Bonds8

About (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6277803) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6277803
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C24H25N3O4/c1-17-4-8-20(9-5-17)27-23(28)16-31-21-10-6-18(7-11-21)13-19(14-25)24(29)26-15-22-3-2-12-30-22/h4-11,13,22H,2-3,12,15-16H2,1H3,(H,26,29)(H,27,28)/b19-13+
InChIKeyLGXBZNQMFGUKRN-CPNJWEJPSA-N
XLogP3.21
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.21
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

(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
CID 3139313
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
(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-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 71947282
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
N-(4-methylphenyl)-2-[4-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenoxy]acetamide
CID 51991134

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6277803) is (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is LGXBZNQMFGUKRN-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17-4-8-20(9-5-17)27-23(28)16-31-21-10-6-18(7-11-21)13-19(14-25)24(29)26-15-22-3-2-12-30-22/h4-11,13,22H,2-3,12,15-16H2,1H3,(H,26,29)(H,27,28)/b19-13+.
What are the key properties of (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 419.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6277803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).