(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide

C19H25N3O4 — CID 108839210

IUPAC(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C19H25N3O4/c1-13(14-6-7-17(24-2)18(9-14)25-3)21-11-15(10-20)19(23)22-12-16-5-4-8-26-16/h6-7,9,11,13,16,21H,4-5,8,12H2,1-3H3,(H,22,23)/b15-11-
InChIKeyAMMMGSTYDXFEQS-PTNGSMBKSA-N
MW359.43 g/mol
LogP2.06
Rot. Bonds8

About (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839210) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839210
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C(C)N/C=C(/C#N)C(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C19H25N3O4/c1-13(14-6-7-17(24-2)18(9-14)25-3)21-11-15(10-20)19(23)22-12-16-5-4-8-26-16/h6-7,9,11,13,16,21H,4-5,8,12H2,1-3H3,(H,22,23)/b15-11-
InChIKeyAMMMGSTYDXFEQS-PTNGSMBKSA-N
XLogP2.06
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.06
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

(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838837
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 42911392
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839210) is (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide is COc1ccc(C(C)N/C=C(/C#N)C(=O)NCC2CCCO2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is AMMMGSTYDXFEQS-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(14-6-7-17(24-2)18(9-14)25-3)21-11-15(10-20)19(23)22-12-16-5-4-8-26-16/h6-7,9,11,13,16,21H,4-5,8,12H2,1-3H3,(H,22,23)/b15-11-.
What are the key properties of (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).