3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline

C21H24N4O — CID 68872468

IUPAC3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
SMILESCc1cc(N)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1
InChIInChI=1S/C21H24N4O/c1-16-15-18(22)7-8-19(16)24-10-12-25(13-11-24)20(21-23-9-14-26-21)17-5-3-2-4-6-17/h2-9,14-15,20H,10-13,22H2,1H3
InChIKeyCJIZOFUOWGEYHX-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.48
Rot. Bonds4

About 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline

3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline (PubChem CID 68872468) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
PubChem CID68872468
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline
SMILESCc1cc(N)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1
InChIInChI=1S/C21H24N4O/c1-16-15-18(22)7-8-19(16)24-10-12-25(13-11-24)20(21-23-9-14-26-21)17-5-3-2-4-6-17/h2-9,14-15,20H,10-13,22H2,1H3
InChIKeyCJIZOFUOWGEYHX-UHFFFAOYSA-N
XLogP3.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline (CID 68872468) is 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline is Cc1cc(N)ccc1N1CCN(C(c2ccccc2)c2ncco2)CC1.
What is the InChIKey of 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline?
The InChIKey is CJIZOFUOWGEYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-15-18(22)7-8-19(16)24-10-12-25(13-11-24)20(21-23-9-14-26-21)17-5-3-2-4-6-17/h2-9,14-15,20H,10-13,22H2,1H3.
What are the key properties of 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline?
3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline has a molecular weight of 348.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 68872468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).