N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H23N3O3 — CID 97075440

IUPACN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCOc1cccc2cc(CNC[C@@H]3CCO[C@@H]3c3cnn(C)c3)oc12
InChIInChI=1S/C19H23N3O3/c1-22-12-15(10-21-22)18-14(6-7-24-18)9-20-11-16-8-13-4-3-5-17(23-2)19(13)25-16/h3-5,8,10,12,14,18,20H,6-7,9,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyHCZPTJSMJLXDML-KSSFIOAISA-N
MW341.41 g/mol
LogP3.04
Rot. Bonds6

About N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 97075440) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID97075440
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCOc1cccc2cc(CNC[C@@H]3CCO[C@@H]3c3cnn(C)c3)oc12
InChIInChI=1S/C19H23N3O3/c1-22-12-15(10-21-22)18-14(6-7-24-18)9-20-11-16-8-13-4-3-5-17(23-2)19(13)25-16/h3-5,8,10,12,14,18,20H,6-7,9,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyHCZPTJSMJLXDML-KSSFIOAISA-N
XLogP3.04
TPSA61.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 97075440) is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is COc1cccc2cc(CNC[C@@H]3CCO[C@@H]3c3cnn(C)c3)oc12.
What is the InChIKey of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is HCZPTJSMJLXDML-KSSFIOAISA-N. The full InChI is InChI=1S/C19H23N3O3/c1-22-12-15(10-21-22)18-14(6-7-24-18)9-20-11-16-8-13-4-3-5-17(23-2)19(13)25-16/h3-5,8,10,12,14,18,20H,6-7,9,11H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 341.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 97075440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).