N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide

C16H20N2O4 — CID 108957599

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
SMILESC=CCNC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4/c1-4-7-17-14(19)16(2,3)15(20)18-9-11-5-6-12-13(8-11)22-10-21-12/h4-6,8H,1,7,9-10H2,2-3H3,(H,17,19)(H,18,20)
InChIKeyPAPCTVKXQZPSRI-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.36
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide

N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide (PubChem CID 108957599) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
PubChem CID108957599
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
SMILESC=CCNC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N2O4/c1-4-7-17-14(19)16(2,3)15(20)18-9-11-5-6-12-13(8-11)22-10-21-12/h4-6,8H,1,7,9-10H2,2-3H3,(H,17,19)(H,18,20)
InChIKeyPAPCTVKXQZPSRI-UHFFFAOYSA-N
XLogP1.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960867
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-chloro-2-methylphenyl)-2,2-dimethylpropanediamide
CID 108963181
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148075
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide (CID 108957599) is N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide is C=CCNC(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The InChIKey is PAPCTVKXQZPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-7-17-14(19)16(2,3)15(20)18-9-11-5-6-12-13(8-11)22-10-21-12/h4-6,8H,1,7,9-10H2,2-3H3,(H,17,19)(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide has a molecular weight of 304.35 g/mol, XLogP of 1.36, 6 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)-2,2-dimethyl-N'-prop-2-enylpropanediamide is sourced from PubChem (CID 108957599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).