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

C20H21N3O4 — CID 166631314

IUPAC5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIInChI=1S/C20H21N3O4/c1-2-9-22-23-19(25)14-5-3-13(4-6-14)12-21-20(26)18-11-15-10-16(24)7-8-17(15)27-18/h3-8,10-11,22,24H,2,9,12H2,1H3,(H,21,26)(H,23,25)
InChIKeyCDWXREOLGKHQQP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.71
Rot. Bonds7

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

5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 166631314) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID166631314
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIInChI=1S/C20H21N3O4/c1-2-9-22-23-19(25)14-5-3-13(4-6-14)12-21-20(26)18-11-15-10-16(24)7-8-17(15)27-18/h3-8,10-11,22,24H,2,9,12H2,1H3,(H,21,26)(H,23,25)
InChIKeyCDWXREOLGKHQQP-UHFFFAOYSA-N
XLogP2.71
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 166631314) is 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1.
What is the InChIKey of 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is CDWXREOLGKHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-9-22-23-19(25)14-5-3-13(4-6-14)12-21-20(26)18-11-15-10-16(24)7-8-17(15)27-18/h3-8,10-11,22,24H,2,9,12H2,1H3,(H,21,26)(H,23,25).
What are the key properties of 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166631314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).