N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide

C22H24N2O3 — CID 166422155

IUPACN-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CCc2cc(OCC)ccc2C1
InChIInChI=1S/C22H24N2O3/c1-3-21(25)23-14-17-7-5-6-8-20(17)22(26)24-12-11-16-13-19(27-4-2)10-9-18(16)15-24/h3,5-10,13H,1,4,11-12,14-15H2,2H3,(H,23,25)
InChIKeyPWEMWHPZLKXELD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.09
Rot. Bonds6

About N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide

N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166422155) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166422155
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CCc2cc(OCC)ccc2C1
InChIInChI=1S/C22H24N2O3/c1-3-21(25)23-14-17-7-5-6-8-20(17)22(26)24-12-11-16-13-19(27-4-2)10-9-18(16)15-24/h3,5-10,13H,1,4,11-12,14-15H2,2H3,(H,23,25)
InChIKeyPWEMWHPZLKXELD-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide (CID 166422155) is N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1C(=O)N1CCc2cc(OCC)ccc2C1.
What is the InChIKey of N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is PWEMWHPZLKXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-21(25)23-14-17-7-5-6-8-20(17)22(26)24-12-11-16-13-19(27-4-2)10-9-18(16)15-24/h3,5-10,13H,1,4,11-12,14-15H2,2H3,(H,23,25).
What are the key properties of N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166422155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).