N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide

C20H20N2O5 — CID 108969732

IUPACN-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
SMILESCC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O5/c1-12(23)13-5-4-6-14(9-13)21-18(24)20(2,3)19(25)22-15-7-8-16-17(10-15)27-11-26-16/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyQSNVNHFZTPTJDW-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.22
Rot. Bonds5

About N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide

N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide (PubChem CID 108969732) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
PubChem CID108969732
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
SMILESCC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O5/c1-12(23)13-5-4-6-14(9-13)21-18(24)20(2,3)19(25)22-15-7-8-16-17(10-15)27-11-26-16/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyQSNVNHFZTPTJDW-UHFFFAOYSA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.22
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-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
N-(3-acetylphenyl)-N'-(4-acetylphenyl)-2,2-dimethylpropanediamide
CID 108969722
N-(1,3-benzodioxol-5-yl)-N'-(2,3-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970011
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968510
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N',N'-dipropylpropanediamide
CID 108966915
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide (CID 108969732) is N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide is CC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide?
The InChIKey is QSNVNHFZTPTJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12(23)13-5-4-6-14(9-13)21-18(24)20(2,3)19(25)22-15-7-8-16-17(10-15)27-11-26-16/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide?
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide has a molecular weight of 368.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).