N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

C21H31N3O4 — CID 43818449

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C21H31N3O4/c1-15-17(11-23(2)22-15)13-24(14-18-7-6-10-28-18)12-16-8-9-19(25-3)21(27-5)20(16)26-4/h8-9,11,18H,6-7,10,12-14H2,1-5H3
InChIKeyGZELZTDROYDFEY-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.94
Rot. Bonds9

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 43818449) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID43818449
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C21H31N3O4/c1-15-17(11-23(2)22-15)13-24(14-18-7-6-10-28-18)12-16-8-9-19(25-3)21(27-5)20(16)26-4/h8-9,11,18H,6-7,10,12-14H2,1-5H3
InChIKeyGZELZTDROYDFEY-UHFFFAOYSA-N
XLogP2.94
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818392
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 51497034
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954474
N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 46954458
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 43818449) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1OC.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is GZELZTDROYDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15-17(11-23(2)22-15)13-24(14-18-7-6-10-28-18)12-16-8-9-19(25-3)21(27-5)20(16)26-4/h8-9,11,18H,6-7,10,12-14H2,1-5H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 389.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 43818449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).