1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

C18H22ClN3O — CID 111131544

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCC(OC)c1ccccc1
InChIInChI=1S/C18H22ClN3O/c1-20-18(21-12-14-8-10-16(19)11-9-14)22-13-17(23-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyXCWIEEDLZOVMMF-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.39
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (PubChem CID 111131544) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
PubChem CID111131544
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCC(OC)c1ccccc1
InChIInChI=1S/C18H22ClN3O/c1-20-18(21-12-14-8-10-16(19)11-9-14)22-13-17(23-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyXCWIEEDLZOVMMF-UHFFFAOYSA-N
XLogP3.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.39
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

1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870889
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870888
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-(2-methoxy-2-phenylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216168
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111500591
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111875803
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (CID 111131544) is 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is C/N=C(/NCc1ccc(Cl)cc1)NCC(OC)c1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The InChIKey is XCWIEEDLZOVMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-20-18(21-12-14-8-10-16(19)11-9-14)22-13-17(23-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine has a molecular weight of 331.85 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is sourced from PubChem (CID 111131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).