N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide

C21H24N2O4 — CID 108947214

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-21(2,3)15-6-4-5-7-16(15)23-20(25)11-19(24)22-12-14-8-9-17-18(10-14)27-13-26-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJIGGXDKDKNDILF-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide (PubChem CID 108947214) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
PubChem CID108947214
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-21(2,3)15-6-4-5-7-16(15)23-20(25)11-19(24)22-12-14-8-9-17-18(10-14)27-13-26-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJIGGXDKDKNDILF-UHFFFAOYSA-N
XLogP3.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(2-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7688641
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide (CID 108947214) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide is CC(C)(C)c1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide?
The InChIKey is JIGGXDKDKNDILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,3)15-6-4-5-7-16(15)23-20(25)11-19(24)22-12-14-8-9-17-18(10-14)27-13-26-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide has a molecular weight of 368.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide is sourced from PubChem (CID 108947214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).