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

C18H22ClN3O — CID 111176536

IUPAC1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C18H22ClN3O/c1-13-9-15(7-8-17(13)23-3)12-22-18(20-2)21-11-14-5-4-6-16(19)10-14/h4-10H,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyQVFDHDXCPIPYHG-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.52
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111176536) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111176536
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C18H22ClN3O/c1-13-9-15(7-8-17(13)23-3)12-22-18(20-2)21-11-14-5-4-6-16(19)10-14/h4-10H,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyQVFDHDXCPIPYHG-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.52
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-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111176806
1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111176271
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001907
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111176882
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
N-[5-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111358174
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine (CID 111176536) is 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(Cl)c1)NCc1ccc(OC)c(C)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is QVFDHDXCPIPYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-13-9-15(7-8-17(13)23-3)12-22-18(20-2)21-11-14-5-4-6-16(19)10-14/h4-10H,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 331.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111176536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).