1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine

C18H19F2N3 — CID 111790104

IUPAC1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C18H19F2N3/c1-21-18(22-11-12-6-3-2-4-7-12)23-16-10-13(16)17-14(19)8-5-9-15(17)20/h2-9,13,16H,10-11H2,1H3,(H2,21,22,23)
InChIKeyGOYLTOYZNIGJPF-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.19
Rot. Bonds4

About 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine

1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (PubChem CID 111790104) has the molecular formula C18H19F2N3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
PubChem CID111790104
Molecular FormulaC18H19F2N3
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C18H19F2N3/c1-21-18(22-11-12-6-3-2-4-7-12)23-16-10-13(16)17-14(19)8-5-9-15(17)20/h2-9,13,16H,10-11H2,1H3,(H2,21,22,23)
InChIKeyGOYLTOYZNIGJPF-UHFFFAOYSA-N
XLogP3.19
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111798307
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877896
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146445
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429498
1-cyclopropyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119135603
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796160

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (CID 111790104) is 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The InChIKey is GOYLTOYZNIGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3/c1-21-18(22-11-12-6-3-2-4-7-12)23-16-10-13(16)17-14(19)8-5-9-15(17)20/h2-9,13,16H,10-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine has a molecular weight of 315.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is sourced from PubChem (CID 111790104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).