N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide

C20H22N2O3 — CID 3146898

IUPACN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(21-12-10-15-6-2-1-3-7-15)20(24)22-14-18-17-9-5-4-8-16(17)11-13-25-18/h1-9,18H,10-14H2,(H,21,23)(H,22,24)
InChIKeyCURUEDVWRYUPJG-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.78
Rot. Bonds5

About N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide

N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide (PubChem CID 3146898) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
PubChem CID3146898
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(21-12-10-15-6-2-1-3-7-15)20(24)22-14-18-17-9-5-4-8-16(17)11-13-25-18/h1-9,18H,10-14H2,(H,21,23)(H,22,24)
InChIKeyCURUEDVWRYUPJG-UHFFFAOYSA-N
XLogP1.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 23606990
N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 95722846
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
CID 7470331
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 1087491
1-benzyl-3-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-N-ethyl-4-oxopyridine-3,5-dicarboxamide
CID 42163060
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
(3R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 1147532

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide (CID 3146898) is N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)C(=O)NCC1OCCc2ccccc21.
What is the InChIKey of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide?
The InChIKey is CURUEDVWRYUPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(21-12-10-15-6-2-1-3-7-15)20(24)22-14-18-17-9-5-4-8-16(17)11-13-25-18/h1-9,18H,10-14H2,(H,21,23)(H,22,24).
What are the key properties of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide?
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide has a molecular weight of 338.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 3146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).