3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid

C19H19NO3 — CID 170307107

IUPAC3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NCCCc3ccccc3)cc12
InChIInChI=1S/C19H19NO3/c1-13-16-12-15(9-10-17(16)23-18(13)19(21)22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22)
InChIKeyYGFAKPWYYGJVKD-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.48
Rot. Bonds6

About 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid

3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid (PubChem CID 170307107) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid
PubChem CID170307107
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NCCCc3ccccc3)cc12
InChIInChI=1S/C19H19NO3/c1-13-16-12-15(9-10-17(16)23-18(13)19(21)22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22)
InChIKeyYGFAKPWYYGJVKD-UHFFFAOYSA-N
XLogP4.48
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.48
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

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 86943414
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
N-[3-(3-phenylpropylamino)phenyl]acetamide
CID 3022474
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174350
3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
CID 167174178
5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174573
5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid (CID 170307107) is 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(NCCCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid?
The InChIKey is YGFAKPWYYGJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-16-12-15(9-10-17(16)23-18(13)19(21)22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,21,22).
What are the key properties of 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid?
3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-phenylpropylamino)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170307107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).