N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine

C23H28N4O3 — CID 16672025

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2n[nH]nc2-c2ccccc2)CC2CCCO2)c(OC)c1
InChIInChI=1S/C23H28N4O3/c1-28-19-11-10-18(22(13-19)29-2)14-27(15-20-9-6-12-30-20)16-21-23(25-26-24-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,24,25,26)
InChIKeyAGLYFQSBRMZGIB-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.67
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine

N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine (PubChem CID 16672025) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
PubChem CID16672025
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2n[nH]nc2-c2ccccc2)CC2CCCO2)c(OC)c1
InChIInChI=1S/C23H28N4O3/c1-28-19-11-10-18(22(13-19)29-2)14-27(15-20-9-6-12-30-20)16-21-23(25-26-24-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,24,25,26)
InChIKeyAGLYFQSBRMZGIB-UHFFFAOYSA-N
XLogP3.67
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
CID 46954463
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)-N-(oxolan-2-ylmethyl)methanamine
CID 46962832
1-(1-cyclopentylpiperidin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 25452111
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
1-[4-[[(2,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]pyrrolidin-2-one
CID 51497174
N-[(2,5-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818695
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-methoxyaniline
CID 107208296
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672130
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine (CID 16672025) is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine is COc1ccc(CN(Cc2n[nH]nc2-c2ccccc2)CC2CCCO2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine?
The InChIKey is AGLYFQSBRMZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-28-19-11-10-18(22(13-19)29-2)14-27(15-20-9-6-12-30-20)16-21-23(25-26-24-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,24,25,26).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine?
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine has a molecular weight of 408.50 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine is sourced from PubChem (CID 16672025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).