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

C13H17N3O3 — CID 76953003

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(CNC(=O)C1Cc2ccccc2O1)C(N)=NO
InChIInChI=1S/C13H17N3O3/c1-8(12(14)16-18)7-15-13(17)11-6-9-4-2-3-5-10(9)19-11/h2-5,8,11,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyFVNVJJAOVCUVRA-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.49
Rot. Bonds4

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

N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 76953003) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID76953003
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(CNC(=O)C1Cc2ccccc2O1)C(N)=NO
InChIInChI=1S/C13H17N3O3/c1-8(12(14)16-18)7-15-13(17)11-6-9-4-2-3-5-10(9)19-11/h2-5,8,11,18H,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyFVNVJJAOVCUVRA-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
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-(2-amino-4-methylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 107158766
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N'-hydroxy-2-methylpropanimidamide
CID 77030360
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
N-[2-(ethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119507846
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698814
N-[2-(furan-2-yl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111477188
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120291
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61125933
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111478299

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 76953003) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is CC(CNC(=O)C1Cc2ccccc2O1)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FVNVJJAOVCUVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(12(14)16-18)7-15-13(17)11-6-9-4-2-3-5-10(9)19-11/h2-5,8,11,18H,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 76953003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).