5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C23H25N3O4 — CID 166636412

IUPAC5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESC=CCOc1ccc2oc(C(=O)NCc3ccc(C(=O)NNCCC)cc3)cc2c1
InChIInChI=1S/C23H25N3O4/c1-3-11-25-26-22(27)17-7-5-16(6-8-17)15-24-23(28)21-14-18-13-19(29-12-4-2)9-10-20(18)30-21/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H,24,28)(H,26,27)
InChIKeyZYEPQTDJQNZDPX-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.57
Rot. Bonds10

About 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 166636412) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID166636412
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESC=CCOc1ccc2oc(C(=O)NCc3ccc(C(=O)NNCCC)cc3)cc2c1
InChIInChI=1S/C23H25N3O4/c1-3-11-25-26-22(27)17-7-5-16(6-8-17)15-24-23(28)21-14-18-13-19(29-12-4-2)9-10-20(18)30-21/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H,24,28)(H,26,27)
InChIKeyZYEPQTDJQNZDPX-UHFFFAOYSA-N
XLogP3.57
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 166636412) is 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is C=CCOc1ccc2oc(C(=O)NCc3ccc(C(=O)NNCCC)cc3)cc2c1.
What is the InChIKey of 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is ZYEPQTDJQNZDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-11-25-26-22(27)17-7-5-16(6-8-17)15-24-23(28)21-14-18-13-19(29-12-4-2)9-10-20(18)30-21/h4-10,13-14,25H,2-3,11-12,15H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166636412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).