N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide

C21H24N2O4 — CID 108947213

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-13(2)16-6-4-5-14(3)21(16)23-20(25)10-19(24)22-11-15-7-8-17-18(9-15)27-12-26-17/h4-9,13H,10-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUCDZDFBSIMIINT-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.49
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide (PubChem CID 108947213) 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-methyl-6-propan-2-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
PubChem CID108947213
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-13(2)16-6-4-5-14(3)21(16)23-20(25)10-19(24)22-11-15-7-8-17-18(9-15)27-12-26-17/h4-9,13H,10-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUCDZDFBSIMIINT-UHFFFAOYSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.49
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822457
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982189
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883655
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108947214

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide (CID 108947213) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide is Cc1cccc(C(C)C)c1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The InChIKey is UCDZDFBSIMIINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)16-6-4-5-14(3)21(16)23-20(25)10-19(24)22-11-15-7-8-17-18(9-15)27-12-26-17/h4-9,13H,10-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide has a molecular weight of 368.43 g/mol, XLogP of 3.49, 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)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide is sourced from PubChem (CID 108947213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).