N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide

C21H24N2O6 — CID 71782092

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O6/c1-21(26,12-14-3-6-16(27-2)7-4-14)13-22-19(24)20(25)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLAUHJQBLEHORGL-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.51
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide (PubChem CID 71782092) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
PubChem CID71782092
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
SMILESCOc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O6/c1-21(26,12-14-3-6-16(27-2)7-4-14)13-22-19(24)20(25)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLAUHJQBLEHORGL-UHFFFAOYSA-N
XLogP1.51
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethylphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 90498368
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]oxamide
CID 124670159
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 71782080
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 90498386
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(4-methoxyphenyl)oxamide
CID 90605215
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113163169
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198536

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide (CID 71782092) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide is COc1ccc(CC(C)(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
The InChIKey is LAUHJQBLEHORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(26,12-14-3-6-16(27-2)7-4-14)13-22-19(24)20(25)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11,26H,9-10,12-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide has a molecular weight of 400.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide is sourced from PubChem (CID 71782092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).