(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone

C18H18N2O5 — CID 162669594

IUPAC(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(N)oc3ccc(N)cc23)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-22-13-6-9(7-14(23-2)17(13)24-3)16(21)15-11-8-10(19)4-5-12(11)25-18(15)20/h4-8H,19-20H2,1-3H3
InChIKeyUAHYBGDTHBAREN-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.85
Rot. Bonds5

About (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone

(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 162669594) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID162669594
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(N)oc3ccc(N)cc23)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-22-13-6-9(7-14(23-2)17(13)24-3)16(21)15-11-8-10(19)4-5-12(11)25-18(15)20/h4-8H,19-20H2,1-3H3
InChIKeyUAHYBGDTHBAREN-UHFFFAOYSA-N
XLogP2.85
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 162669594) is (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(N)oc3ccc(N)cc23)cc(OC)c1OC.
What is the InChIKey of (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is UAHYBGDTHBAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-22-13-6-9(7-14(23-2)17(13)24-3)16(21)15-11-8-10(19)4-5-12(11)25-18(15)20/h4-8H,19-20H2,1-3H3.
What are the key properties of (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
(2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 342.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diamino-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 162669594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).