N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

C14H19N3O3 — CID 77039359

IUPACN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)CCO2)C(N)=NO
InChIInChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-3-4-11-9(7-10)5-6-20-11/h3-4,7-8,12,19H,5-6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPZQIMXQBSSZNDJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.12
Rot. Bonds4

About N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 77039359) 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-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID77039359
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-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)CCO2)C(N)=NO
InChIInChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-3-4-11-9(7-10)5-6-20-11/h3-4,7-8,12,19H,5-6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPZQIMXQBSSZNDJ-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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)-1,3-benzodioxole-5-carboxamide
CID 77038854
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65191054
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65312218
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
N-[(1Z)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]-3-bromo-4-chlorobenzamide
CID 107992517
5-amino-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-5-oxopentanoic acid
CID 43358654
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
CID 61152299
N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 97237214
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682
N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114302534
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62199395

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 77039359) is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)CCO2)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is PZQIMXQBSSZNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8(2)12(13(15)17-19)16-14(18)10-3-4-11-9(7-10)5-6-20-11/h3-4,7-8,12,19H,5-6H2,1-2H3,(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-5-carboxamide?
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.12, 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-5-carboxamide is sourced from PubChem (CID 77039359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).