1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H21F2IN4O — CID 109429498

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CC1c1c(F)cccc1F.I
InChIInChI=1S/C17H20F2N4O.HI/c1-9-10(2)24-15(22-9)8-21-17(20-3)23-14-7-11(14)16-12(18)5-4-6-13(16)19;/h4-6,11,14H,7-8H2,1-3H3,(H2,20,21,23);1H
InChIKeyHQQIJXRHLUHQRF-UHFFFAOYSA-N
MW462.28 g/mol
LogP3.41
Rot. Bonds4

About 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109429498) has the molecular formula C17H21F2IN4O and a molecular weight of 462.28 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109429498
Molecular FormulaC17H21F2IN4O
Molecular Weight462.28 g/mol
Exact Mass462.07
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CC1c1c(F)cccc1F.I
InChIInChI=1S/C17H20F2N4O.HI/c1-9-10(2)24-15(22-9)8-21-17(20-3)23-14-7-11(14)16-12(18)5-4-6-13(16)19;/h4-6,11,14H,7-8H2,1-3H3,(H2,20,21,23);1H
InChIKeyHQQIJXRHLUHQRF-UHFFFAOYSA-N
XLogP3.41
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109428316
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146445
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-cyclopropyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119135603
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146189
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109429498) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NC1CC1c1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HQQIJXRHLUHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O.HI/c1-9-10(2)24-15(22-9)8-21-17(20-3)23-14-7-11(14)16-12(18)5-4-6-13(16)19;/h4-6,11,14H,7-8H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109429498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).