4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid

C14H15NO4 — CID 43239246

IUPAC4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NCCCC(=O)O)oc2ccccc12
InChIInChI=1S/C14H15NO4/c1-9-10-5-2-3-6-11(10)19-13(9)14(18)15-8-4-7-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyZBDSMDBNSLMFRC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.34
Rot. Bonds5

About 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid

4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid (PubChem CID 43239246) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
PubChem CID43239246
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NCCCC(=O)O)oc2ccccc12
InChIInChI=1S/C14H15NO4/c1-9-10-5-2-3-6-11(10)19-13(9)14(18)15-8-4-7-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyZBDSMDBNSLMFRC-UHFFFAOYSA-N
XLogP2.34
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-formamidopropyl)-3-methyl-1-benzofuran-2-carboxamide
CID 108793579
5-[(3-methyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 82845342
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
6-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]hexanoic acid
CID 119352194
3-methyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide
CID 27040449
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139
N-[4-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 27685590
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 110902400
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
N-[2-(cycloheptylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 119621397

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid (CID 43239246) is 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid is Cc1c(C(=O)NCCCC(=O)O)oc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The InChIKey is ZBDSMDBNSLMFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-10-5-2-3-6-11(10)19-13(9)14(18)15-8-4-7-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43239246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).