N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide

C19H20N2O4 — CID 108967602

IUPACN-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-19(2,18(23)21(3)14-7-5-4-6-8-14)17(22)20-13-9-10-15-16(11-13)25-12-24-15/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGYGIXYSWGIQLDO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.04
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide

N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide (PubChem CID 108967602) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
PubChem CID108967602
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-19(2,18(23)21(3)14-7-5-4-6-8-14)17(22)20-13-9-10-15-16(11-13)25-12-24-15/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGYGIXYSWGIQLDO-UHFFFAOYSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N',N'-dipropylpropanediamide
CID 108966915
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968510
N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967624
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
CID 108969885
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'-(2-propan-2-yloxyphenyl)propanediamide
CID 108969589
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
N-(1,3-benzodioxol-5-yl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962983

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide (CID 108967602) is N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide is CN(C(=O)C(C)(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The InChIKey is GYGIXYSWGIQLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19(2,18(23)21(3)14-7-5-4-6-8-14)17(22)20-13-9-10-15-16(11-13)25-12-24-15/h4-11H,12H2,1-3H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide?
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide has a molecular weight of 340.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide is sourced from PubChem (CID 108967602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).