N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine

C18H22N4O2 — CID 167758911

IUPACN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine
SMILESCc1nc([C@@H]2CC[C@H](CNCc3c(C)oc4ccccc34)O2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-11-15(14-5-3-4-6-16(14)23-11)10-19-9-13-7-8-17(24-13)18-20-12(2)21-22-18/h3-6,13,17,19H,7-10H2,1-2H3,(H,20,21,22)/t13-,17+/m1/s1
InChIKeyQYZZSGUZJPSHIG-DYVFJYSZSA-N
MW326.40 g/mol
LogP3.18
Rot. Bonds5

About N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine

N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine (PubChem CID 167758911) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine
PubChem CID167758911
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine
SMILESCc1nc([C@@H]2CC[C@H](CNCc3c(C)oc4ccccc34)O2)n[nH]1
InChIInChI=1S/C18H22N4O2/c1-11-15(14-5-3-4-6-16(14)23-11)10-19-9-13-7-8-17(24-13)18-20-12(2)21-22-18/h3-6,13,17,19H,7-10H2,1-2H3,(H,20,21,22)/t13-,17+/m1/s1
InChIKeyQYZZSGUZJPSHIG-DYVFJYSZSA-N
XLogP3.18
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine?
The IUPAC name of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine (CID 167758911) is N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine?
The canonical SMILES for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine is Cc1nc([C@@H]2CC[C@H](CNCc3c(C)oc4ccccc34)O2)n[nH]1.
What is the InChIKey of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine?
The InChIKey is QYZZSGUZJPSHIG-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11-15(14-5-3-4-6-16(14)23-11)10-19-9-13-7-8-17(24-13)18-20-12(2)21-22-18/h3-6,13,17,19H,7-10H2,1-2H3,(H,20,21,22)/t13-,17+/m1/s1.
What are the key properties of N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine?
N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine has a molecular weight of 326.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1-benzofuran-3-yl)methyl]-1-[(2R,5S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methanamine is sourced from PubChem (CID 167758911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).