N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide

C22H20N2O5 — CID 95367281

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide
SMILESO=C(NC[C@H](O)c1cccc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O5/c25-18(17-7-3-5-14-4-1-2-6-16(14)17)13-23-21(26)22(27)24-15-8-9-19-20(12-15)29-11-10-28-19/h1-9,12,18,25H,10-11,13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyYTJIFFSUVABWOX-SFHVURJKSA-N
MW392.41 g/mol
LogP2.40
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide (PubChem CID 95367281) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide
PubChem CID95367281
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide
SMILESO=C(NC[C@H](O)c1cccc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O5/c25-18(17-7-3-5-14-4-1-2-6-16(14)17)13-23-21(26)22(27)24-15-8-9-19-20(12-15)29-11-10-28-19/h1-9,12,18,25H,10-11,13H2,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyYTJIFFSUVABWOX-SFHVURJKSA-N
XLogP2.40
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-acetamidophenyl)-N-(2-hydroxy-2-naphthalen-1-ylethyl)oxamide
CID 90497463
N'-(3,4-dimethoxyphenyl)-N-(2-hydroxy-2-naphthalen-1-ylethyl)oxamide
CID 90497468
N-(2-hydroxy-2-naphthalen-1-ylethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 56764179
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]oxamide
CID 90598239
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613623
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 129373779
1-(3,4-dimethylphenyl)-3-(2-hydroxy-2-naphthalen-1-ylethyl)urea
CID 90497477
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
N'-(3-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454514
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
CID 95984709

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide (CID 95367281) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide is O=C(NC[C@H](O)c1cccc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide?
The InChIKey is YTJIFFSUVABWOX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-18(17-7-3-5-14-4-1-2-6-16(14)17)13-23-21(26)22(27)24-15-8-9-19-20(12-15)29-11-10-28-19/h1-9,12,18,25H,10-11,13H2,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide has a molecular weight of 392.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide is sourced from PubChem (CID 95367281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).