N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide

C21H24N2O4 — CID 108968510

IUPACN-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)14-5-7-15(8-6-14)22-19(24)21(3,4)20(25)23-16-9-10-17-18(11-16)27-12-26-17/h5-11,13H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyCTNHFARFUWLNBL-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.14
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide

N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide (PubChem CID 108968510) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
PubChem CID108968510
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-13(2)14-5-7-15(8-6-14)22-19(24)21(3,4)20(25)23-16-9-10-17-18(11-16)27-12-26-17/h5-11,13H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyCTNHFARFUWLNBL-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-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)-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
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)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
CID 108969885
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880726
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide (CID 108968510) is N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide is CC(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide?
The InChIKey is CTNHFARFUWLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)14-5-7-15(8-6-14)22-19(24)21(3,4)20(25)23-16-9-10-17-18(11-16)27-12-26-17/h5-11,13H,12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide?
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide has a molecular weight of 368.43 g/mol, XLogP of 4.14, 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-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide is sourced from PubChem (CID 108968510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).