N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide

C13H15N3O3 — CID 77020851

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide
SMILESCC(CC(N)=NO)NC(=O)c1coc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,7-8,18H,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyUYYOMQCSVPRUPN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.69
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 77020851) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide
PubChem CID77020851
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide
SMILESCC(CC(N)=NO)NC(=O)c1coc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,7-8,18H,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyUYYOMQCSVPRUPN-UHFFFAOYSA-N
XLogP1.69
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
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-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
N-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-3-carboxamide
CID 79031060
(4R)-4-(1-benzofuran-3-carbonylamino)pentanoic acid
CID 95359138
N-(4-amino-4-hydroxyiminobutan-2-yl)furan-2-carboxamide
CID 76934841
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
CID 76934608
N-[(2S)-2-methyl-3-(methylamino)propyl]-1-benzofuran-3-carboxamide
CID 99646947
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 77020886
N-[4-(3,4-difluorophenyl)butan-2-yl]-1-benzofuran-3-carboxamide
CID 86946401
N-(1-aminopentan-2-yl)-1-benzofuran-3-carboxamide
CID 65191381
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 103801373
N-(1-amino-4,4-dimethylpentan-3-yl)-1-benzofuran-3-carboxamide
CID 106357075

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide (CID 77020851) is N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide is CC(CC(N)=NO)NC(=O)c1coc2ccccc12.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide?
The InChIKey is UYYOMQCSVPRUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,7-8,18H,6H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 77020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).