1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide

C18H28ClF2IN4O2 — CID 111708794

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCCN1CCOC.I
InChIInChI=1S/C18H27ClF2N4O2.HI/c1-22-18(24-12-15-4-3-7-25(15)8-9-26-2)23-11-13-10-14(19)5-6-16(13)27-17(20)21;/h5-6,10,15,17H,3-4,7-9,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyRRNREVDWHOYPOO-UHFFFAOYSA-N
MW532.80 g/mol
LogP3.34
Rot. Bonds9

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111708794) has the molecular formula C18H28ClF2IN4O2 and a molecular weight of 532.80 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111708794
Molecular FormulaC18H28ClF2IN4O2
Molecular Weight532.80 g/mol
Exact Mass532.09
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCCN1CCOC.I
InChIInChI=1S/C18H27ClF2N4O2.HI/c1-22-18(24-12-15-4-3-7-25(15)8-9-26-2)23-11-13-10-14(19)5-6-16(13)27-17(20)21;/h5-6,10,15,17H,3-4,7-9,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyRRNREVDWHOYPOO-UHFFFAOYSA-N
XLogP3.34
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202073
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111938789
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359186
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111847207
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111917585
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111922106
1-[2-(2-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111685027

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111708794) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RRNREVDWHOYPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O2.HI/c1-22-18(24-12-15-4-3-7-25(15)8-9-26-2)23-11-13-10-14(19)5-6-16(13)27-17(20)21;/h5-6,10,15,17H,3-4,7-9,11-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.80 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).