N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide

C21H20N2O5 — CID 119103420

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
SMILESO=C(NCCCc1cc2ccccc2o1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c24-20(21(25)23-12-14-7-8-18-19(10-14)27-13-26-18)22-9-3-5-16-11-15-4-1-2-6-17(15)28-16/h1-2,4,6-8,10-11H,3,5,9,12-13H2,(H,22,24)(H,23,25)
InChIKeyLKBGTTOGSOZPSA-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.53
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide (PubChem CID 119103420) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
PubChem CID119103420
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
SMILESO=C(NCCCc1cc2ccccc2o1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O5/c24-20(21(25)23-12-14-7-8-18-19(10-14)27-13-26-18)22-9-3-5-16-11-15-4-1-2-6-17(15)28-16/h1-2,4,6-8,10-11H,3,5,9,12-13H2,(H,22,24)(H,23,25)
InChIKeyLKBGTTOGSOZPSA-UHFFFAOYSA-N
XLogP2.53
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
CID 110824311
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-carbamoyl-1-benzofuran-3-yl)oxamide
CID 18587361
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-[3-(1-benzofuran-2-yl)propyl]-N'-(2-cyanophenyl)oxamide
CID 119103412
N-[3-(1-benzofuran-2-yl)propyl]-2,6-difluorobenzamide
CID 121020588

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide (CID 119103420) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide is O=C(NCCCc1cc2ccccc2o1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide?
The InChIKey is LKBGTTOGSOZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-20(21(25)23-12-14-7-8-18-19(10-14)27-13-26-18)22-9-3-5-16-11-15-4-1-2-6-17(15)28-16/h1-2,4,6-8,10-11H,3,5,9,12-13H2,(H,22,24)(H,23,25).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide has a molecular weight of 380.40 g/mol, XLogP of 2.53, 6 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-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide is sourced from PubChem (CID 119103420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).