4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide

C25H31N5O2 — CID 111242555

IUPAC4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1coc(-c2ccc(C)cc2)n1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H31N5O2/c1-19-4-6-20(7-5-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-8-10-23(31-3)11-9-22/h4-11,18H,12-17H2,1-3H3,(H,26,27)
InChIKeyDIUNURYEBNKQCA-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.60
Rot. Bonds6

About 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide

4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide (PubChem CID 111242555) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
PubChem CID111242555
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1coc(-c2ccc(C)cc2)n1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H31N5O2/c1-19-4-6-20(7-5-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-8-10-23(31-3)11-9-22/h4-11,18H,12-17H2,1-3H3,(H,26,27)
InChIKeyDIUNURYEBNKQCA-UHFFFAOYSA-N
XLogP3.60
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
CID 111133619
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425979
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959298
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 38639677
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242895
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide (CID 111242555) is 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1coc(-c2ccc(C)cc2)n1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The InChIKey is DIUNURYEBNKQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-4-6-20(7-5-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-8-10-23(31-3)11-9-22/h4-11,18H,12-17H2,1-3H3,(H,26,27).
What are the key properties of 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide has a molecular weight of 433.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).