N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide

C14H17N3O3 — CID 77020847

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide
SMILESCCCN(CC(N)=NO)C(=O)c1coc2ccccc12
InChIInChI=1S/C14H17N3O3/c1-2-7-17(8-13(15)16-19)14(18)11-9-20-12-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,15,16)
InChIKeyYLJYUUZFEVOUNL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.03
Rot. Bonds5

About N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide (PubChem CID 77020847) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide
PubChem CID77020847
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide
SMILESCCCN(CC(N)=NO)C(=O)c1coc2ccccc12
InChIInChI=1S/C14H17N3O3/c1-2-7-17(8-13(15)16-19)14(18)11-9-20-12-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,15,16)
InChIKeyYLJYUUZFEVOUNL-UHFFFAOYSA-N
XLogP2.03
TPSA92.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide (CID 77020847) is N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide is CCCN(CC(N)=NO)C(=O)c1coc2ccccc12.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide?
The InChIKey is YLJYUUZFEVOUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-7-17(8-13(15)16-19)14(18)11-9-20-12-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,15,16).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 77020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).