5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid

C15H18N2O4 — CID 103239119

IUPAC5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCCNC(=O)CNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H18N2O4/c1-2-5-17-14(18)9-16-8-10-3-4-12-11(6-10)7-13(21-12)15(19)20/h3-4,6-7,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyAKARALJVEKTRQD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.75
Rot. Bonds7

About 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid

5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103239119) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103239119
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCCNC(=O)CNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C15H18N2O4/c1-2-5-17-14(18)9-16-8-10-3-4-12-11(6-10)7-13(21-12)15(19)20/h3-4,6-7,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyAKARALJVEKTRQD-UHFFFAOYSA-N
XLogP1.75
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-{(S)-2-[(Benzofuran-2-carbonyl)-amino]-5-benzyloxycarbonylamino-pentanoylamino}-hexanoic acid
CID 11249458
5-[(4-Methoxy-benzoylamino)-methyl]-furan-2-carboxylic acid
CID 976896
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194107
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 23723393
3,5-dimethyl-N-[2-(oxan-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 24793805
3,5-dimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 24817645
6-{(S)-2-[(Benzofuran-2-carbonyl)-amino]-6-benzyloxycarbonylamino-hexanoylamino}-hexanoic acid
CID 11295611
6-{(R)-2-[(Benzofuran-2-carbonyl)-amino]-6-benzyloxycarbonylamino-hexanoylamino}-hexanoic acid
CID 11398562
Methyl 3-[2-(2-furoylamino)ethyl]-1-benzofuran-5-carboxylate
CID 18174996
N-(2-(5-Methylcarbamoyl-benzo[b]furan-3-yl)ethyl)-acetamide
CID 44576399
1-[(3-Methyl-1-benzofuran-2-yl)carbonyl]piperazine
CID 24748005
Intronistat B
CID 134715333

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid (CID 103239119) is 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid is CCCNC(=O)CNCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is AKARALJVEKTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-5-17-14(18)9-16-8-10-3-4-12-11(6-10)7-13(21-12)15(19)20/h3-4,6-7,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103239119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).