N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine

C27H36N4O3 — CID 142679597

IUPACN-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine
SMILESCOc1cccc(-c2cc(CN(C)CCN3CCN(c4ccc(C)cc4C)CC3)on2)c1OC
InChIInChI=1S/C27H36N4O3/c1-20-9-10-25(21(2)17-20)31-15-13-30(14-16-31)12-11-29(3)19-22-18-24(28-34-22)23-7-6-8-26(32-4)27(23)33-5/h6-10,17-18H,11-16,19H2,1-5H3
InChIKeyGRZQLWOAKOFLHY-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.23
Rot. Bonds9

About N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine

N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine (PubChem CID 142679597) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine
PubChem CID142679597
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine
SMILESCOc1cccc(-c2cc(CN(C)CCN3CCN(c4ccc(C)cc4C)CC3)on2)c1OC
InChIInChI=1S/C27H36N4O3/c1-20-9-10-25(21(2)17-20)31-15-13-30(14-16-31)12-11-29(3)19-22-18-24(28-34-22)23-7-6-8-26(32-4)27(23)33-5/h6-10,17-18H,11-16,19H2,1-5H3
InChIKeyGRZQLWOAKOFLHY-UHFFFAOYSA-N
XLogP4.23
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine?
The IUPAC name of N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine (CID 142679597) is N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine.
What is the SMILES notation for N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine?
The canonical SMILES for N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine is COc1cccc(-c2cc(CN(C)CCN3CCN(c4ccc(C)cc4C)CC3)on2)c1OC.
What is the InChIKey of N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine?
The InChIKey is GRZQLWOAKOFLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-20-9-10-25(21(2)17-20)31-15-13-30(14-16-31)12-11-29(3)19-22-18-24(28-34-22)23-7-6-8-26(32-4)27(23)33-5/h6-10,17-18H,11-16,19H2,1-5H3.
What are the key properties of N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine?
N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine has a molecular weight of 464.61 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-methylethanamine is sourced from PubChem (CID 142679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).