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

C17H24N2O5 — CID 95984709

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5/c1-17(2,3)14(20)6-7-18-15(21)16(22)19-11-4-5-12-13(10-11)24-9-8-23-12/h4-5,10,14,20H,6-9H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyLCWPNKPXLBEEIR-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.31
Rot. Bonds4

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

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide (PubChem CID 95984709) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
PubChem CID95984709
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5/c1-17(2,3)14(20)6-7-18-15(21)16(22)19-11-4-5-12-13(10-11)24-9-8-23-12/h4-5,10,14,20H,6-9H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyLCWPNKPXLBEEIR-AWEZNQCLSA-N
XLogP1.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide (CID 95984709) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide is CC(C)(C)[C@@H](O)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide?
The InChIKey is LCWPNKPXLBEEIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)14(20)6-7-18-15(21)16(22)19-11-4-5-12-13(10-11)24-9-8-23-12/h4-5,10,14,20H,6-9H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide has a molecular weight of 336.39 g/mol, XLogP of 1.31, 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-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide is sourced from PubChem (CID 95984709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).