2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide

C26H26N2O3 — CID 3816845

IUPAC2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)C)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C26H26N2O3/c1-4-30-25-15-19(13-23(16-27)26(29)28-18(2)3)10-12-24(25)31-17-20-9-11-21-7-5-6-8-22(21)14-20/h5-15,18H,4,17H2,1-3H3,(H,28,29)
InChIKeyHRERRJFCGCQTBL-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.25
Rot. Bonds8

About 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide

2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 3816845) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
PubChem CID3816845
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)C)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C26H26N2O3/c1-4-30-25-15-19(13-23(16-27)26(29)28-18(2)3)10-12-24(25)31-17-20-9-11-21-7-5-6-8-22(21)14-20/h5-15,18H,4,17H2,1-3H3,(H,28,29)
InChIKeyHRERRJFCGCQTBL-UHFFFAOYSA-N
XLogP5.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 126196687
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
CID 7970465
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 126387266
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375094
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-2-cyano-3-[2-(naphthalen-2-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126240219

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide (CID 3816845) is 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NC(C)C)ccc1OCc1ccc2ccccc2c1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is HRERRJFCGCQTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-30-25-15-19(13-23(16-27)26(29)28-18(2)3)10-12-24(25)31-17-20-9-11-21-7-5-6-8-22(21)14-20/h5-15,18H,4,17H2,1-3H3,(H,28,29).
What are the key properties of 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide?
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 3816845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).