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

C25H31N5O2 — CID 111133619

IUPAC4-(2-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(c2ccccc2OC)CC1
InChIInChI=1S/C25H31N5O2/c1-19-8-10-20(11-9-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-6-4-5-7-23(22)31-3/h4-11,18H,12-17H2,1-3H3,(H,26,27)
InChIKeyBQTVPFOUPFLGRQ-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.60
Rot. Bonds6

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

4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide (PubChem CID 111133619) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
PubChem CID111133619
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-(2-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(c2ccccc2OC)CC1
InChIInChI=1S/C25H31N5O2/c1-19-8-10-20(11-9-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-6-4-5-7-23(22)31-3/h4-11,18H,12-17H2,1-3H3,(H,26,27)
InChIKeyBQTVPFOUPFLGRQ-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
CID 111242555
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
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425979
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133688
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
4-(2-methoxyphenyl)-N'-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132830
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
4-(2-methoxyphenyl)-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109401145
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111281704

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide (CID 111133619) is 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-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(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
The InChIKey is BQTVPFOUPFLGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-8-10-20(11-9-19)24-28-21(18-32-24)12-13-27-25(26-2)30-16-14-29(15-17-30)22-6-4-5-7-23(22)31-3/h4-11,18H,12-17H2,1-3H3,(H,26,27).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide?
4-(2-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-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111133619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).