N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide

C13H16N2O3 — CID 11425166

IUPACN-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide
SMILESCC(C)NCc1ccc2oc(C(=O)NO)cc2c1
InChIInChI=1S/C13H16N2O3/c1-8(2)14-7-9-3-4-11-10(5-9)6-12(18-11)13(16)15-17/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)
InChIKeySBMODOCBKJXVAI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.05
Rot. Bonds4

About N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide

N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide (PubChem CID 11425166) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide
PubChem CID11425166
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide
SMILESCC(C)NCc1ccc2oc(C(=O)NO)cc2c1
InChIInChI=1S/C13H16N2O3/c1-8(2)14-7-9-3-4-11-10(5-9)6-12(18-11)13(16)15-17/h3-6,8,14,17H,7H2,1-2H3,(H,15,16)
InChIKeySBMODOCBKJXVAI-UHFFFAOYSA-N
XLogP2.05
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide (CID 11425166) is N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide is CC(C)NCc1ccc2oc(C(=O)NO)cc2c1.
What is the InChIKey of N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is SBMODOCBKJXVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)14-7-9-3-4-11-10(5-9)6-12(18-11)13(16)15-17/h3-6,8,14,17H,7H2,1-2H3,(H,15,16).
What are the key properties of N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide?
N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[(propan-2-ylamino)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11425166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).