N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide

C22H22N4O6 — CID 2851556

IUPACN'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide
SMILESO=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O6/c27-19(21(29)25-13-17-6-2-8-31-17)23-11-15-4-1-5-16(10-15)12-24-20(28)22(30)26-14-18-7-3-9-32-18/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyCASUHSYWKAPYDI-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.74
Rot. Bonds8

About N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide

N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide (PubChem CID 2851556) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide
PubChem CID2851556
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC NameN'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide
SMILESO=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O6/c27-19(21(29)25-13-17-6-2-8-31-17)23-11-15-4-1-5-16(10-15)12-24-20(28)22(30)26-14-18-7-3-9-32-18/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyCASUHSYWKAPYDI-UHFFFAOYSA-N
XLogP0.74
TPSA142.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide (CID 2851556) is N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide is O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide?
The InChIKey is CASUHSYWKAPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c27-19(21(29)25-13-17-6-2-8-31-17)23-11-15-4-1-5-16(10-15)12-24-20(28)22(30)26-14-18-7-3-9-32-18/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30).
What are the key properties of N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide?
N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide has a molecular weight of 438.44 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N-[[3-[[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]methyl]phenyl]methyl]oxamide is sourced from PubChem (CID 2851556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).