3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide

C17H20N2O4 — CID 167286262

IUPAC3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide
SMILESCNC(=O)C(=O)CC[C@@H](C)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C17H20N2O4/c1-10(8-9-13(20)16(21)18-3)19-17(22)15-11(2)12-6-4-5-7-14(12)23-15/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t10-/m1/s1
InChIKeyCPGWGKSCCPKWTD-SNVBAGLBSA-N
MW316.36 g/mol
LogP1.95
Rot. Bonds6

About 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 167286262) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID167286262
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide
SMILESCNC(=O)C(=O)CC[C@@H](C)NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C17H20N2O4/c1-10(8-9-13(20)16(21)18-3)19-17(22)15-11(2)12-6-4-5-7-14(12)23-15/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t10-/m1/s1
InChIKeyCPGWGKSCCPKWTD-SNVBAGLBSA-N
XLogP1.95
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 171108175
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 167286281
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
(2R)-4-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 107822987
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43238782
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 51247168

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide (CID 167286262) is 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide is CNC(=O)C(=O)CC[C@@H](C)NC(=O)c1oc2ccccc2c1C.
What is the InChIKey of 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is CPGWGKSCCPKWTD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(8-9-13(20)16(21)18-3)19-17(22)15-11(2)12-6-4-5-7-14(12)23-15/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t10-/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).