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

C15H21F2N3 — CID 111792647

IUPAC1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C15H21F2N3/c1-3-4-8-19-15(18-2)20-13-9-10(13)14-11(16)6-5-7-12(14)17/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyHCSMSVDQTXTKBL-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.79
Rot. Bonds5

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

1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (PubChem CID 111792647) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
PubChem CID111792647
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C15H21F2N3/c1-3-4-8-19-15(18-2)20-13-9-10(13)14-11(16)6-5-7-12(14)17/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyHCSMSVDQTXTKBL-UHFFFAOYSA-N
XLogP2.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796160
1-cyclopropyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119135603
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198612
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082415
1-[2-(2-fluorophenyl)cyclopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405267

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (CID 111792647) is 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is CCCCN/C(=N\C)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The InChIKey is HCSMSVDQTXTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-3-4-8-19-15(18-2)20-13-9-10(13)14-11(16)6-5-7-12(14)17/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine has a molecular weight of 281.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is sourced from PubChem (CID 111792647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).