1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C18H22FN3O — CID 111250125

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H22FN3O/c1-13-9-15(7-8-17(13)19)12-22-18(20-2)21-11-14-5-4-6-16(10-14)23-3/h4-10H,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyJCBWDPVANVAZNS-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.01
Rot. Bonds5

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111250125) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111250125
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H22FN3O/c1-13-9-15(7-8-17(13)19)12-22-18(20-2)21-11-14-5-4-6-16(10-14)23-3/h4-10H,11-12H2,1-3H3,(H2,20,21,22)
InChIKeyJCBWDPVANVAZNS-UHFFFAOYSA-N
XLogP3.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.01
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-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111854142
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111794638
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111853054
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111250125) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(OC)c1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is JCBWDPVANVAZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13-9-15(7-8-17(13)19)12-22-18(20-2)21-11-14-5-4-6-16(10-14)23-3/h4-10H,11-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 315.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111250125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).