N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

C21H31N3O3 — CID 43818389

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCn1ncc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c1C
InChIInChI=1S/C21H31N3O3/c1-5-24-16(2)18(12-22-24)14-23(15-19-9-7-11-27-19)13-17-8-6-10-20(25-3)21(17)26-4/h6,8,10,12,19H,5,7,9,11,13-15H2,1-4H3
InChIKeySMTGIZQUYLYRFG-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.41
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43818389) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID43818389
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCn1ncc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c1C
InChIInChI=1S/C21H31N3O3/c1-5-24-16(2)18(12-22-24)14-23(15-19-9-7-11-27-19)13-17-8-6-10-20(25-3)21(17)26-4/h6,8,10,12,19H,5,7,9,11,13-15H2,1-4H3
InChIKeySMTGIZQUYLYRFG-UHFFFAOYSA-N
XLogP3.41
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818718
N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818392
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 16677331
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497250
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 43818389) is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is CCn1ncc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c1C.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is SMTGIZQUYLYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-24-16(2)18(12-22-24)14-23(15-19-9-7-11-27-19)13-17-8-6-10-20(25-3)21(17)26-4/h6,8,10,12,19H,5,7,9,11,13-15H2,1-4H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 373.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43818389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).