3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide

C18H22N2O3 — CID 6889021

IUPAC3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
SMILESCCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIInChI=1S/C18H22N2O3/c1-2-3-12-22-16-9-6-15(7-10-16)8-11-18(21)20-19-14-17-5-4-13-23-17/h4-7,9-10,13-14H,2-3,8,11-12H2,1H3,(H,20,21)/b19-14+
InChIKeyZSAYETVJGXTJPH-XMHGGMMESA-N
MW314.38 g/mol
LogP3.54
Rot. Bonds9

About 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide

3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide (PubChem CID 6889021) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
PubChem CID6889021
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
SMILESCCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIInChI=1S/C18H22N2O3/c1-2-3-12-22-16-9-6-15(7-10-16)8-11-18(21)20-19-14-17-5-4-13-23-17/h4-7,9-10,13-14H,2-3,8,11-12H2,1H3,(H,20,21)/b19-14+
InChIKeyZSAYETVJGXTJPH-XMHGGMMESA-N
XLogP3.54
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide (CID 6889021) is 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide is CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The InChIKey is ZSAYETVJGXTJPH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-3-12-22-16-9-6-15(7-10-16)8-11-18(21)20-19-14-17-5-4-13-23-17/h4-7,9-10,13-14H,2-3,8,11-12H2,1H3,(H,20,21)/b19-14+.
What are the key properties of 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide has a molecular weight of 314.38 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]propanamide is sourced from PubChem (CID 6889021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).