N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide

C14H17N3O3 — CID 76987759

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C14H17N3O3/c1-9(7-13(15)16-19)17(2)14(18)12-8-10-5-3-4-6-11(10)20-12/h3-6,8-9,19H,7H2,1-2H3,(H2,15,16)
InChIKeyRKLJYAIMXBRSRH-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.03
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide (PubChem CID 76987759) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
PubChem CID76987759
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C14H17N3O3/c1-9(7-13(15)16-19)17(2)14(18)12-8-10-5-3-4-6-11(10)20-12/h3-6,8-9,19H,7H2,1-2H3,(H2,15,16)
InChIKeyRKLJYAIMXBRSRH-UHFFFAOYSA-N
XLogP2.03
TPSA92.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 76987605
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
N-[1-(3,5-dimethylpyrazolidin-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 134127836
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylquinoline-6-carboxamide
CID 76987444
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113489
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dibromo-N-methylbenzamide
CID 107940566
CID 171632715
CID 171632715
N-(2-bromoethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 80666605

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide (CID 76987759) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide is CC(CC(N)=NO)N(C)C(=O)c1cc2ccccc2o1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide?
The InChIKey is RKLJYAIMXBRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(7-13(15)16-19)17(2)14(18)12-8-10-5-3-4-6-11(10)20-12/h3-6,8-9,19H,7H2,1-2H3,(H2,15,16).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 76987759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).