N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide

C17H22N2O4 — CID 7411340

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O4/c1-11-4-2-3-5-13(11)19-17(21)16(20)18-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1
InChIKeyXYMYKVNTRJRNLZ-WCQYABFASA-N
MW318.37 g/mol
LogP2.09
Rot. Bonds2

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide (PubChem CID 7411340) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
PubChem CID7411340
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N2O4/c1-11-4-2-3-5-13(11)19-17(21)16(20)18-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1
InChIKeyXYMYKVNTRJRNLZ-WCQYABFASA-N
XLogP2.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923388
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]propanamide
CID 11923386
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2606722
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
CID 51928226
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769
cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875771

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide (CID 7411340) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide is C[C@H]1CCCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide?
The InChIKey is XYMYKVNTRJRNLZ-WCQYABFASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-4-2-3-5-13(11)19-17(21)16(20)18-12-6-7-14-15(10-12)23-9-8-22-14/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)/t11-,13+/m0/s1.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide has a molecular weight of 318.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide is sourced from PubChem (CID 7411340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).