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

C19H21N3O4 — CID 108530599

IUPACN'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
SMILESCCN(CC)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O4/c1-3-22(4-2)15-8-5-13(6-9-15)20-18(23)19(24)21-14-7-10-16-17(11-14)26-12-25-16/h5-11H,3-4,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCRTXVCVKPDPXCK-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.84
Rot. Bonds5

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

N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide (PubChem CID 108530599) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
PubChem CID108530599
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
SMILESCCN(CC)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O4/c1-3-22(4-2)15-8-5-13(6-9-15)20-18(23)19(24)21-14-7-10-16-17(11-14)26-12-25-16/h5-11H,3-4,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyCRTXVCVKPDPXCK-UHFFFAOYSA-N
XLogP2.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189802
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 55868228
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-ethylphenyl)oxamide
CID 44997748
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide (CID 108530599) is N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide is CCN(CC)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide?
The InChIKey is CRTXVCVKPDPXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-22(4-2)15-8-5-13(6-9-15)20-18(23)19(24)21-14-7-10-16-17(11-14)26-12-25-16/h5-11H,3-4,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide has a molecular weight of 355.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide is sourced from PubChem (CID 108530599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).