N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide

C21H18N4O5 — CID 51043237

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18N4O5/c1-25-8-7-22-19(25)18(26)14-3-2-4-15(10-14)24-21(28)20(27)23-11-13-5-6-16-17(9-13)30-12-29-16/h2-10H,11-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyQWPRPBJGYMIVMK-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide (PubChem CID 51043237) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
PubChem CID51043237
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18N4O5/c1-25-8-7-22-19(25)18(26)14-3-2-4-15(10-14)24-21(28)20(27)23-11-13-5-6-16-17(9-13)30-12-29-16/h2-10H,11-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyQWPRPBJGYMIVMK-UHFFFAOYSA-N
XLogP1.63
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120869984
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-[3-(1-methylimidazole-2-carbonyl)phenyl]-3-pyrrol-1-ylpropanamide
CID 125433246
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide (CID 51043237) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide is Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The InChIKey is QWPRPBJGYMIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-25-8-7-22-19(25)18(26)14-3-2-4-15(10-14)24-21(28)20(27)23-11-13-5-6-16-17(9-13)30-12-29-16/h2-10H,11-12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide has a molecular weight of 406.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide is sourced from PubChem (CID 51043237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).