N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide

C21H25N3O4 — CID 108969885

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
SMILESCN(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,19(25)22-14-5-8-16(9-6-14)24(3)4)20(26)23-15-7-10-17-18(13-15)28-12-11-27-17/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyFQJRJGAHTXFDNB-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.13
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide (PubChem CID 108969885) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
PubChem CID108969885
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
SMILESCN(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,19(25)22-14-5-8-16(9-6-14)24(3)4)20(26)23-15-7-10-17-18(13-15)28-12-11-27-17/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyFQJRJGAHTXFDNB-UHFFFAOYSA-N
XLogP3.13
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919747
N-cycloheptyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanediamide
CID 108966151
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968510
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
N-[4-(dimethylamino)phenyl]-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969421
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962497
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-2-(methylamino)propanamide
CID 62834660
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
CID 108970022

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide (CID 108969885) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide is CN(C)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide?
The InChIKey is FQJRJGAHTXFDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,19(25)22-14-5-8-16(9-6-14)24(3)4)20(26)23-15-7-10-17-18(13-15)28-12-11-27-17/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide has a molecular weight of 383.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108969885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).