N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C21H22N2O6 — CID 166180875

IUPACN-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C(C)(C)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-21(2,10-22-19(24)13-4-6-15-17(8-13)28-11-26-15)23(3)20(25)14-5-7-16-18(9-14)29-12-27-16/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyKBMQPXFJNHMUDG-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.42
Rot. Bonds5

About N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166180875) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID166180875
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC NameN-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C(C)(C)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-21(2,10-22-19(24)13-4-6-15-17(8-13)28-11-26-15)23(3)20(25)14-5-7-16-18(9-14)29-12-27-16/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyKBMQPXFJNHMUDG-UHFFFAOYSA-N
XLogP2.42
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 95320611
N-(2,2-diphenylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46637989
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-(5-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103899434
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 166180875) is N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)C(C)(C)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KBMQPXFJNHMUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-21(2,10-22-19(24)13-4-6-15-17(8-13)28-11-26-15)23(3)20(25)14-5-7-16-18(9-14)29-12-27-16/h4-9H,10-12H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166180875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).