1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C19H27F2N3O — CID 111138367

IUPAC1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C19H27F2N3O/c1-22-18(23-12-14-6-5-11-25-14)24-13-19(9-2-3-10-19)17-15(20)7-4-8-16(17)21/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H2,22,23,24)
InChIKeyRPKUBLNOBXOIPL-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.12
Rot. Bonds5

About 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138367) has the molecular formula C19H27F2N3O and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138367
Molecular FormulaC19H27F2N3O
Molecular Weight351.44 g/mol
Exact Mass351.21
IUPAC Name1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C19H27F2N3O/c1-22-18(23-12-14-6-5-11-25-14)24-13-19(9-2-3-10-19)17-15(20)7-4-8-16(17)21/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H2,22,23,24)
InChIKeyRPKUBLNOBXOIPL-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.12
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

2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111136527
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834933
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130023
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130004
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111138367) is 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCC1CCCO1)NCC1(c2c(F)cccc2F)CCCC1.
What is the InChIKey of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is RPKUBLNOBXOIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O/c1-22-18(23-12-14-6-5-11-25-14)24-13-19(9-2-3-10-19)17-15(20)7-4-8-16(17)21/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 351.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).