(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine

C20H25N3O2 — CID 97321693

IUPAC(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
SMILESCCOc1cccc2cc([C@H](C)N[C@H](C)c3cnc(C)nc3C)oc12
InChIInChI=1S/C20H25N3O2/c1-6-24-18-9-7-8-16-10-19(25-20(16)18)14(4)22-12(2)17-11-21-15(5)23-13(17)3/h7-12,14,22H,6H2,1-5H3/t12-,14+/m1/s1
InChIKeyXYZVXJZMLQFPEP-OCCSQVGLSA-N
MW339.44 g/mol
LogP4.65
Rot. Bonds6

About (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine

(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine (PubChem CID 97321693) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
PubChem CID97321693
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
SMILESCCOc1cccc2cc([C@H](C)N[C@H](C)c3cnc(C)nc3C)oc12
InChIInChI=1S/C20H25N3O2/c1-6-24-18-9-7-8-16-10-19(25-20(16)18)14(4)22-12(2)17-11-21-15(5)23-13(17)3/h7-12,14,22H,6H2,1-5H3/t12-,14+/m1/s1
InChIKeyXYZVXJZMLQFPEP-OCCSQVGLSA-N
XLogP4.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine (CID 97321693) is (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine is CCOc1cccc2cc([C@H](C)N[C@H](C)c3cnc(C)nc3C)oc12.
What is the InChIKey of (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
The InChIKey is XYZVXJZMLQFPEP-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-6-24-18-9-7-8-16-10-19(25-20(16)18)14(4)22-12(2)17-11-21-15(5)23-13(17)3/h7-12,14,22H,6H2,1-5H3/t12-,14+/m1/s1.
What are the key properties of (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine?
(1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine has a molecular weight of 339.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 97321693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).