(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide

C19H25N3O4 — CID 7970465

IUPAC(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C19H25N3O4/c1-6-25-17-10-14(9-15(11-20)19(24)21-13(2)3)7-8-16(17)26-12-18(23)22(4)5/h7-10,13H,6,12H2,1-5H3,(H,21,24)/b15-9+
InChIKeyHODMUVXSCXZIIR-OQLLNIDSSA-N
MW359.43 g/mol
LogP1.98
Rot. Bonds8

About (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 7970465) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
PubChem CID7970465
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C19H25N3O4/c1-6-25-17-10-14(9-15(11-20)19(24)21-13(2)3)7-8-16(17)26-12-18(23)22(4)5/h7-10,13H,6,12H2,1-5H3,(H,21,24)/b15-9+
InChIKeyHODMUVXSCXZIIR-OQLLNIDSSA-N
XLogP1.98
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 3816845
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide (CID 7970465) is (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OCC(=O)N(C)C.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is HODMUVXSCXZIIR-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-6-25-17-10-14(9-15(11-20)19(24)21-13(2)3)7-8-16(17)26-12-18(23)22(4)5/h7-10,13H,6,12H2,1-5H3,(H,21,24)/b15-9+.
What are the key properties of (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 7970465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).