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

C13H17N3O3 — CID 77020855

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(CC(N)=NO)NC(=O)C1COc2ccccc21
InChIInChI=1S/C13H17N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyVJXHEWFWPWNTTC-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.80
Rot. Bonds4

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

N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 77020855) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID77020855
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(CC(N)=NO)NC(=O)C1COc2ccccc21
InChIInChI=1S/C13H17N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyVJXHEWFWPWNTTC-UHFFFAOYSA-N
XLogP0.80
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.80
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-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77038856
N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 83179536
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
3-(3,4-dihydro-2H-chromen-4-ylamino)-N'-hydroxybutanimidamide
CID 77028469
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-pent-1-yn-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103579233
N-(1-aminohexan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80697516
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020927
N-(4-amino-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106152017
(3S)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97213546
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 77020855) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is CC(CC(N)=NO)NC(=O)C1COc2ccccc21.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is VJXHEWFWPWNTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(6-12(14)16-18)15-13(17)10-7-19-11-5-3-2-4-9(10)11/h2-5,8,10,18H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.80, 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)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 77020855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).