4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide

C16H23N3O3 — CID 177318652

IUPAC4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide
SMILESC/C=C\C=c1\occ(NC(C=O)CCC(=O)NC)\c1=C\NC
InChIInChI=1S/C16H23N3O3/c1-4-5-6-15-13(9-17-2)14(11-22-15)19-12(10-20)7-8-16(21)18-3/h4-6,9-12,17,19H,7-8H2,1-3H3,(H,18,21)/b5-4-,13-9-,15-6+
InChIKeyNKJWNYWKMFXSIZ-WSLFKNDCSA-N
MW305.38 g/mol
LogP0.10
Rot. Bonds8

About 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide

4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide (PubChem CID 177318652) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide
PubChem CID177318652
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide
SMILESC/C=C\C=c1\occ(NC(C=O)CCC(=O)NC)\c1=C\NC
InChIInChI=1S/C16H23N3O3/c1-4-5-6-15-13(9-17-2)14(11-22-15)19-12(10-20)7-8-16(21)18-3/h4-6,9-12,17,19H,7-8H2,1-3H3,(H,18,21)/b5-4-,13-9-,15-6+
InChIKeyNKJWNYWKMFXSIZ-WSLFKNDCSA-N
XLogP0.10
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide (CID 177318652) is 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide is C/C=C\C=c1\occ(NC(C=O)CCC(=O)NC)\c1=C\NC.
What is the InChIKey of 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide?
The InChIKey is NKJWNYWKMFXSIZ-WSLFKNDCSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-5-6-15-13(9-17-2)14(11-22-15)19-12(10-20)7-8-16(21)18-3/h4-6,9-12,17,19H,7-8H2,1-3H3,(H,18,21)/b5-4-,13-9-,15-6+.
What are the key properties of 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide?
4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide has a molecular weight of 305.38 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z,5E)-5-[(Z)-but-2-enylidene]-4-(methylaminomethylidene)furan-3-yl]amino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177318652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).