N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide

C19H21N3O5 — CID 71803739

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
SMILESCN(C)c1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O5/c1-22(2)14-6-3-12(4-7-14)15(23)10-20-18(24)19(25)21-13-5-8-16-17(9-13)27-11-26-16/h3-9,15,23H,10-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyFBPKDBQIEVGCGO-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.27
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide (PubChem CID 71803739) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
PubChem CID71803739
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
SMILESCN(C)c1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O5/c1-22(2)14-6-3-12(4-7-14)15(23)10-20-18(24)19(25)21-13-5-8-16-17(9-13)27-11-26-16/h3-9,15,23H,10-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyFBPKDBQIEVGCGO-UHFFFAOYSA-N
XLogP1.27
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613623
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 71798214
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N'-(1,3-benzodioxol-5-yl)-N-[2-(2-chlorophenyl)-2-methoxyethyl]oxamide
CID 90623969
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 16813104
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 41398300
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 129373779
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide (CID 71803739) is N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide is CN(C)c1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
The InChIKey is FBPKDBQIEVGCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-22(2)14-6-3-12(4-7-14)15(23)10-20-18(24)19(25)21-13-5-8-16-17(9-13)27-11-26-16/h3-9,15,23H,10-11H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide has a molecular weight of 371.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 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-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide is sourced from PubChem (CID 71803739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).