N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide

C14H16N4O3 — CID 135575952

IUPACN'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-6-11(10(2)17-9)7-16-18-14(20)13(19)15-8-12-4-3-5-21-12/h3-7,17H,8H2,1-2H3,(H,15,19)(H,18,20)/b16-7+
InChIKeyYWCHLBBSXZAWCT-FRKPEAEDSA-N
MW288.31 g/mol
LogP0.99
Rot. Bonds4

About N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 135575952) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
PubChem CID135575952
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)[nH]1
InChIInChI=1S/C14H16N4O3/c1-9-6-11(10(2)17-9)7-16-18-14(20)13(19)15-8-12-4-3-5-21-12/h3-7,17H,8H2,1-2H3,(H,15,19)(H,18,20)/b16-7+
InChIKeyYWCHLBBSXZAWCT-FRKPEAEDSA-N
XLogP0.99
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-N'-[(5-methylfuran-2-yl)methylideneamino]oxamide
CID 5237010
N'-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 18206227
N'-[(2,3-dichlorophenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 3639145
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8988884
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126275102
N-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766123
N'-[(Z)-[2-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126256565
N-(furan-2-ylmethyl)-N'-(propan-2-ylideneamino)oxamide
CID 21211556
N'-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8903027
N-(furan-2-ylmethyl)-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]oxamide
CID 9352807
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 136808325
N'-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 8900540

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 135575952) is N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide is Cc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)c(C)[nH]1.
What is the InChIKey of N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
The InChIKey is YWCHLBBSXZAWCT-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-6-11(10(2)17-9)7-16-18-14(20)13(19)15-8-12-4-3-5-21-12/h3-7,17H,8H2,1-2H3,(H,15,19)(H,18,20)/b16-7+.
What are the key properties of N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide?
N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 288.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 135575952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).