N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide

C20H22N2O5 — CID 108955901

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
SMILESCC(C)Oc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-13(2)27-16-6-3-14(4-7-16)21-19(23)12-20(24)22-15-5-8-17-18(11-15)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyAFVWTPMHJQVVNB-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.21
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide (PubChem CID 108955901) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
PubChem CID108955901
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
SMILESCC(C)Oc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-13(2)27-16-6-3-14(4-7-16)21-19(23)12-20(24)22-15-5-8-17-18(11-15)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyAFVWTPMHJQVVNB-UHFFFAOYSA-N
XLogP3.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23995591
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
3-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 28969935
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide (CID 108955901) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide is CC(C)Oc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide?
The InChIKey is AFVWTPMHJQVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(2)27-16-6-3-14(4-7-16)21-19(23)12-20(24)22-15-5-8-17-18(11-15)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide has a molecular weight of 370.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 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-(4-propan-2-yloxyphenyl)propanediamide is sourced from PubChem (CID 108955901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).