N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide

C21H23N3O5 — CID 71798214

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H23N3O5/c1-24(2)16(13-3-5-17-14(9-13)7-8-27-17)11-22-20(25)21(26)23-15-4-6-18-19(10-15)29-12-28-18/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTJUNSNKIMKHRS-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.71
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide (PubChem CID 71798214) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
PubChem CID71798214
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H23N3O5/c1-24(2)16(13-3-5-17-14(9-13)7-8-27-17)11-22-20(25)21(26)23-15-4-6-18-19(10-15)29-12-28-18/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTJUNSNKIMKHRS-UHFFFAOYSA-N
XLogP1.71
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7192204
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 90558183
N'-cyclopropyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 90558113
N'-(2-cyanophenyl)-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 97414188
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea
CID 90558202
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 90558176
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3-methylphenyl)urea
CID 90558199
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
1-(1,3-benzodioxol-5-yl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813586
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3,3-diphenylpropanamide
CID 90557996
N'-(3-chloro-4-fluorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 71803503
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]furan-2-carboxamide
CID 121126923

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide (CID 71798214) is N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide is CN(C)C(CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
The InChIKey is GTJUNSNKIMKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-24(2)16(13-3-5-17-14(9-13)7-8-27-17)11-22-20(25)21(26)23-15-4-6-18-19(10-15)29-12-28-18/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide has a molecular weight of 397.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 71798214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).