N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C17H19N3O5 — CID 171108175

IUPACN'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(N)=O
InChIInChI=1S/C17H19N3O5/c1-9-10-5-3-4-6-13(10)25-14(9)17(24)20-11(15(18)22)7-8-12(21)16(23)19-2/h3-6,11H,7-8H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
InChIKeyVLWPIEGVZSMNKR-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.42
Rot. Bonds7

About N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 171108175) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

Compound NameN'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
PubChem CID171108175
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(N)=O
InChIInChI=1S/C17H19N3O5/c1-9-10-5-3-4-6-13(10)25-14(9)17(24)20-11(15(18)22)7-8-12(21)16(23)19-2/h3-6,11H,7-8H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)
InChIKeyVLWPIEGVZSMNKR-UHFFFAOYSA-N
XLogP0.42
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide
CID 167286262
(2R)-4-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 107822987
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
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
CID 166455800
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
(2S)-N-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455631
(2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455832
(2S)-N-[1-[2-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455802
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane
CID 166455912

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?
The IUPAC name of N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 171108175) is N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.
What is the SMILES notation for N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?
The canonical SMILES for N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(N)=O.
What is the InChIKey of N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?
The InChIKey is VLWPIEGVZSMNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-9-10-5-3-4-6-13(10)25-14(9)17(24)20-11(15(18)22)7-8-12(21)16(23)19-2/h3-6,11H,7-8H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24).
What are the key properties of N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?
N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 345.36 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 171108175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).