N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide

C17H20N4O3 — CID 18206227

IUPACN'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)n1C1CC1
InChIInChI=1S/C17H20N4O3/c1-11-8-13(12(2)21(11)14-5-6-14)9-19-20-17(23)16(22)18-10-15-4-3-7-24-15/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,18,22)(H,20,23)/b19-9+
InChIKeyVMWHBJILRROEIA-DJKKODMXSA-N
MW328.37 g/mol
LogP1.80
Rot. Bonds5

About N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 18206227) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
PubChem CID18206227
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)n1C1CC1
InChIInChI=1S/C17H20N4O3/c1-11-8-13(12(2)21(11)14-5-6-14)9-19-20-17(23)16(22)18-10-15-4-3-7-24-15/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,18,22)(H,20,23)/b19-9+
InChIKeyVMWHBJILRROEIA-DJKKODMXSA-N
XLogP1.80
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 135575952
N-[(Z)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 9149292
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650
N-(furan-2-ylmethyl)-N'-[(5-methylfuran-2-yl)methylideneamino]oxamide
CID 5237010
N'-[(2,3-dichlorophenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 3639145
N'-[(Z)-cyclohexylmethylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 6113564
N-[(Z)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 9147614
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8988884
N-(furan-2-ylmethyl)-N'-[(4-methylcyclohexylidene)amino]oxamide
CID 9352797
N'-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 9352922
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672686
(2R)-1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 94826679

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 18206227) is N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide is Cc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)n1C1CC1.
What is the InChIKey of N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The InChIKey is VMWHBJILRROEIA-DJKKODMXSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-8-13(12(2)21(11)14-5-6-14)9-19-20-17(23)16(22)18-10-15-4-3-7-24-15/h3-4,7-9,14H,5-6,10H2,1-2H3,(H,18,22)(H,20,23)/b19-9+.
What are the key properties of N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 328.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 18206227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).