N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide

C19H20N2O3 — CID 3146897

IUPACN'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-18(20-12-14-6-2-1-3-7-14)19(23)21-13-17-16-9-5-4-8-15(16)10-11-24-17/h1-9,17H,10-13H2,(H,20,22)(H,21,23)
InChIKeySEWIOZKAZVOGRY-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.73
Rot. Bonds4

About N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide

N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide (PubChem CID 3146897) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
PubChem CID3146897
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-18(20-12-14-6-2-1-3-7-14)19(23)21-13-17-16-9-5-4-8-15(16)10-11-24-17/h1-9,17H,10-13H2,(H,20,22)(H,21,23)
InChIKeySEWIOZKAZVOGRY-UHFFFAOYSA-N
XLogP1.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The IUPAC name of N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide (CID 3146897) is N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide.
What is the SMILES notation for N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The canonical SMILES for N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide is O=C(NCc1ccccc1)C(=O)NCC1OCCc2ccccc21.
What is the InChIKey of N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
The InChIKey is SEWIOZKAZVOGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(20-12-14-6-2-1-3-7-14)19(23)21-13-17-16-9-5-4-8-15(16)10-11-24-17/h1-9,17H,10-13H2,(H,20,22)(H,21,23).
What are the key properties of N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide?
N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide has a molecular weight of 324.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)oxamide is sourced from PubChem (CID 3146897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).