1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

C18H30F2N4 — CID 111247231

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c(F)cccc1F)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H30F2N4/c1-13(2)24(14(3)4)12-11-23-18(21-5)22-10-9-15-16(19)7-6-8-17(15)20/h6-8,13-14H,9-12H2,1-5H3,(H2,21,22,23)
InChIKeyAOCXMRLHUZCIHQ-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.79
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (PubChem CID 111247231) has the molecular formula C18H30F2N4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
PubChem CID111247231
Molecular FormulaC18H30F2N4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c(F)cccc1F)NCCN(C(C)C)C(C)C
InChIInChI=1S/C18H30F2N4/c1-13(2)24(14(3)4)12-11-23-18(21-5)22-10-9-15-16(19)7-6-8-17(15)20/h6-8,13-14H,9-12H2,1-5H3,(H2,21,22,23)
InChIKeyAOCXMRLHUZCIHQ-UHFFFAOYSA-N
XLogP2.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.79
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-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000978
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180111
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884
tert-butyl N-[2-[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (CID 111247231) is 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is C/N=C(/NCCc1c(F)cccc1F)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The InChIKey is AOCXMRLHUZCIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N4/c1-13(2)24(14(3)4)12-11-23-18(21-5)22-10-9-15-16(19)7-6-8-17(15)20/h6-8,13-14H,9-12H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine has a molecular weight of 340.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111247231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).