N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

C14H19N3O3 — CID 77038856

IUPACN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(C)C(NC(=O)C1COc2ccccc21)C(N)=NO
InChIInChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12,19H,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyBWYUCJXAEVEKTR-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.05
Rot. Bonds4

About N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 77038856) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID77038856
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(C)C(NC(=O)C1COc2ccccc21)C(N)=NO
InChIInChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12,19H,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyBWYUCJXAEVEKTR-UHFFFAOYSA-N
XLogP1.05
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.05
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-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020855
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
(3S)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97213546
N-pent-1-yn-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103579233
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
N-(1-aminohexan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80697516
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
N-(4-amino-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106152017
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010010

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 77038856) is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is CC(C)C(NC(=O)C1COc2ccccc21)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is BWYUCJXAEVEKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-7-20-11-6-4-3-5-9(10)11/h3-6,8,10,12,19H,7H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 77038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).