5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid

C16H19NO4 — CID 82845342

IUPAC5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1c(C(=O)NC(C)CCCC(=O)O)oc2ccccc12
InChIInChI=1S/C16H19NO4/c1-10(6-5-9-14(18)19)17-16(20)15-11(2)12-7-3-4-8-13(12)21-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyISZVNPXIICCHMC-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.11
Rot. Bonds6

About 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid

5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid (PubChem CID 82845342) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
PubChem CID82845342
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1c(C(=O)NC(C)CCCC(=O)O)oc2ccccc12
InChIInChI=1S/C16H19NO4/c1-10(6-5-9-14(18)19)17-16(20)15-11(2)12-7-3-4-8-13(12)21-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyISZVNPXIICCHMC-UHFFFAOYSA-N
XLogP3.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43239246
3-methyl-N-[(2R)-6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzofuran-2-carboxamide
CID 167286262
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
(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-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139
N-(1-aminohexan-2-yl)-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119668670

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid (CID 82845342) is 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid is Cc1c(C(=O)NC(C)CCCC(=O)O)oc2ccccc12.
What is the InChIKey of 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The InChIKey is ISZVNPXIICCHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(6-5-9-14(18)19)17-16(20)15-11(2)12-7-3-4-8-13(12)21-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 82845342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).