N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H29NO6 — CID 40986603

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 40986603) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 40986603
• Molecular Formula: C25H29NO6
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC
• InChI: InChI=1S/C25H29NO6/c1-3-10-30-21-8-6-18(14-23(21)28-2)16-26(17-20-5-4-11-29-20)25(27)19-7-9-22-24(15-19)32-13-12-31-22/h3,6-9,14-15,20H,1,4-5,10-13,16-17H2,2H3/t20-/m0/s1
• InChIKey: OJPRAJDNAQIPIC-FQEVSTJZSA-N
• XLogP: 3.85
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 40986603) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC.

What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is OJPRAJDNAQIPIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-10-30-21-8-6-18(14-23(21)28-2)16-26(17-20-5-4-11-29-20)25(27)19-7-9-22-24(15-19)32-13-12-31-22/h3,6-9,14-15,20H,1,4-5,10-13,16-17H2,2H3/t20-/m0/s1.

What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 40986603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).