3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide

C19H24N4O3 — CID 55932798

IUPAC3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCNc2ncccn2)cc1OCC
InChIInChI=1S/C19H24N4O3/c1-3-25-16-8-6-15(14-17(16)26-4-2)7-9-18(24)20-12-13-23-19-21-10-5-11-22-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyVNOPSEIAOIZUKT-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.52
Rot. Bonds10

About 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide

3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide (PubChem CID 55932798) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
PubChem CID55932798
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCCNc2ncccn2)cc1OCC
InChIInChI=1S/C19H24N4O3/c1-3-25-16-8-6-15(14-17(16)26-4-2)7-9-18(24)20-12-13-23-19-21-10-5-11-22-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyVNOPSEIAOIZUKT-UHFFFAOYSA-N
XLogP2.52
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-(3,4-diethoxyphenyl)-N-(5-hydroxy-4,4-dimethylpentyl)prop-2-enamide
CID 71848397
N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 51222198
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide (CID 55932798) is 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide is CCOc1ccc(C=CC(=O)NCCNc2ncccn2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is VNOPSEIAOIZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-25-16-8-6-15(14-17(16)26-4-2)7-9-18(24)20-12-13-23-19-21-10-5-11-22-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide?
3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 356.43 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 55932798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).