(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine

C21H22N4O — CID 97230377

IUPAC(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCc1c([C@H](C)NCc2ccc(-n3ccnc3C)nc2)oc2ccccc12
InChIInChI=1S/C21H22N4O/c1-14-18-6-4-5-7-19(18)26-21(14)15(2)23-12-17-8-9-20(24-13-17)25-11-10-22-16(25)3/h4-11,13,15,23H,12H2,1-3H3/t15-/m0/s1
InChIKeyYZNYARXSLRGDRB-HNNXBMFYSA-N
MW346.43 g/mol
LogP4.48
Rot. Bonds5

About (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine

(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine (PubChem CID 97230377) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine
PubChem CID97230377
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCc1c([C@H](C)NCc2ccc(-n3ccnc3C)nc2)oc2ccccc12
InChIInChI=1S/C21H22N4O/c1-14-18-6-4-5-7-19(18)26-21(14)15(2)23-12-17-8-9-20(24-13-17)25-11-10-22-16(25)3/h4-11,13,15,23H,12H2,1-3H3/t15-/m0/s1
InChIKeyYZNYARXSLRGDRB-HNNXBMFYSA-N
XLogP4.48
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine (CID 97230377) is (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine is Cc1c([C@H](C)NCc2ccc(-n3ccnc3C)nc2)oc2ccccc12.
What is the InChIKey of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is YZNYARXSLRGDRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-18-6-4-5-7-19(18)26-21(14)15(2)23-12-17-8-9-20(24-13-17)25-11-10-22-16(25)3/h4-11,13,15,23H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine?
(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 346.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methyl-1-benzofuran-2-yl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 97230377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).