N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide

C22H27N3O4 — CID 42894360

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H27N3O4/c1-14-6-5-7-18(15(14)2)24-21(26)13-25(4)16(3)22(27)23-17-8-9-19-20(12-17)29-11-10-28-19/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyXUZJZHYLNXXIMI-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.97
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 42894360) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID42894360
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H27N3O4/c1-14-6-5-7-18(15(14)2)24-21(26)13-25(4)16(3)22(27)23-17-8-9-19-20(12-17)29-11-10-28-19/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyXUZJZHYLNXXIMI-UHFFFAOYSA-N
XLogP2.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17441111
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
N-(2,5-dichlorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911629
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8553314
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053316
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9166245
(2S)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2443670

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide (CID 42894360) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide is Cc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is XUZJZHYLNXXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-6-5-7-18(15(14)2)24-21(26)13-25(4)16(3)22(27)23-17-8-9-19-20(12-17)29-11-10-28-19/h5-9,12,16H,10-11,13H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 397.48 g/mol, XLogP of 2.97, 6 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-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 42894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).