N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide

C22H21N3O4 — CID 108970022

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H21N3O4/c1-22(2,20(26)24-15-8-9-17-18(13-15)29-12-11-28-17)21(27)25-16-7-3-5-14-6-4-10-23-19(14)16/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUYFWVZVCRQCFTN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.61
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide (PubChem CID 108970022) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
PubChem CID108970022
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H21N3O4/c1-22(2,20(26)24-15-8-9-17-18(13-15)29-12-11-28-17)21(27)25-16-7-3-5-14-6-4-10-23-19(14)16/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUYFWVZVCRQCFTN-UHFFFAOYSA-N
XLogP3.61
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(dimethylamino)phenyl]-2,2-dimethylpropanediamide
CID 108969885
N-(1,3-benzodioxol-5-yl)-N'-(2,3-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970011
5-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109200730
N-cycloheptyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanediamide
CID 108966151
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide
CID 41491213
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109359721
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919747
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
(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
CID 51333506

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide (CID 108970022) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide is CC(C)(C(=O)Nc1ccc2c(c1)OCCO2)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The InChIKey is UYFWVZVCRQCFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-22(2,20(26)24-15-8-9-17-18(13-15)29-12-11-28-17)21(27)25-16-7-3-5-14-6-4-10-23-19(14)16/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide has a molecular weight of 391.43 g/mol, XLogP of 3.61, 4 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)-2,2-dimethyl-N'-quinolin-8-ylpropanediamide is sourced from PubChem (CID 108970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).