N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H27N3O3 — CID 96997518

IUPACN-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@@H]2CNCc2cccc(OC)c2OC)cn1
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)18-15(8-9-25-18)11-20-10-14-6-5-7-17(23-2)19(14)24-3/h5-7,12-13,15,18,20H,4,8-11H2,1-3H3/t15-,18-/m1/s1
InChIKeyQLEKPMXHHYDBAK-CRAIPNDOSA-N
MW345.44 g/mol
LogP2.79
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96997518) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96997518
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@@H]2CNCc2cccc(OC)c2OC)cn1
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)18-15(8-9-25-18)11-20-10-14-6-5-7-17(23-2)19(14)24-3/h5-7,12-13,15,18,20H,4,8-11H2,1-3H3/t15-,18-/m1/s1
InChIKeyQLEKPMXHHYDBAK-CRAIPNDOSA-N
XLogP2.79
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929102
1-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 154761301
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510842
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 96997534
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 97060257
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 97060259
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510824
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97075440
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine
CID 96510930
N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-3-phenylprop-2-en-1-amine
CID 71929087

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96997518) is N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is CCn1cc([C@@H]2OCC[C@@H]2CNCc2cccc(OC)c2OC)cn1.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is QLEKPMXHHYDBAK-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)18-15(8-9-25-18)11-20-10-14-6-5-7-17(23-2)19(14)24-3/h5-7,12-13,15,18,20H,4,8-11H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 345.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96997518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).