1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C22H27ClFN3O — CID 111358138

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H27ClFN3O/c1-25-21(26-11-8-17-4-2-6-19(23)14-17)27-16-22(9-12-28-13-10-22)18-5-3-7-20(24)15-18/h2-7,14-15H,8-13,16H2,1H3,(H2,25,26,27)
InChIKeyRGZMXTDQQSVWKH-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111358138) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111358138
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H27ClFN3O/c1-25-21(26-11-8-17-4-2-6-19(23)14-17)27-16-22(9-12-28-13-10-22)18-5-3-7-20(24)15-18/h2-7,14-15H,8-13,16H2,1H3,(H2,25,26,27)
InChIKeyRGZMXTDQQSVWKH-UHFFFAOYSA-N
XLogP3.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633503
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111358138) is 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCc1cccc(Cl)c1)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is RGZMXTDQQSVWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-25-21(26-11-8-17-4-2-6-19(23)14-17)27-16-22(9-12-28-13-10-22)18-5-3-7-20(24)15-18/h2-7,14-15H,8-13,16H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 403.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111358138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).