2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C24H22N2O4 — CID 139560722

IUPAC2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3cc(N)ccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C24H22N2O4/c25-13-15-2-1-3-17(8-15)21-10-16(9-19-6-7-29-24(19)21)14-30-22-12-20(26)5-4-18(22)11-23(27)28/h1-10,12H,11,13-14,25-26H2,(H,27,28)
InChIKeyBNWPWCNAKSETDW-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560722) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560722
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3cc(N)ccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C24H22N2O4/c25-13-15-2-1-3-17(8-15)21-10-16(9-19-6-7-29-24(19)21)14-30-22-12-20(26)5-4-18(22)11-23(27)28/h1-10,12H,11,13-14,25-26H2,(H,27,28)
InChIKeyBNWPWCNAKSETDW-UHFFFAOYSA-N
XLogP4.35
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560722) is 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3cc(N)ccc3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is BNWPWCNAKSETDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-13-15-2-1-3-17(8-15)21-10-16(9-19-6-7-29-24(19)21)14-30-22-12-20(26)5-4-18(22)11-23(27)28/h1-10,12H,11,13-14,25-26H2,(H,27,28).
What are the key properties of 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).