1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C20H21ClN4O — CID 111883063

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H21ClN4O/c1-22-20(23-12-11-15-7-5-6-10-18(15)21)24-14-17-13-19(26-25-17)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyICIZBWWBPDXQAY-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 111883063) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID111883063
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H21ClN4O/c1-22-20(23-12-11-15-7-5-6-10-18(15)21)24-14-17-13-19(26-25-17)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyICIZBWWBPDXQAY-UHFFFAOYSA-N
XLogP3.90
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111357982
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111395485
1-(2-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393871
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 111883063) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is C/N=C(/NCCc1ccccc1Cl)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is ICIZBWWBPDXQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-22-20(23-12-11-15-7-5-6-10-18(15)21)24-14-17-13-19(26-25-17)16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 368.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111883063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).