1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C20H33ClF2IN5O — CID 111708788

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1.I
InChIInChI=1S/C20H32ClF2N5O.HI/c1-4-27-7-9-28(10-8-27)14-15(2)12-25-20(24-3)26-13-16-11-17(21)5-6-18(16)29-19(22)23;/h5-6,11,15,19H,4,7-10,12-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyVFHFUSIQDRBCKG-UHFFFAOYSA-N
MW559.87 g/mol
LogP3.50
Rot. Bonds9

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111708788) has the molecular formula C20H33ClF2IN5O and a molecular weight of 559.87 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111708788
Molecular FormulaC20H33ClF2IN5O
Molecular Weight559.87 g/mol
Exact Mass559.14
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1.I
InChIInChI=1S/C20H32ClF2N5O.HI/c1-4-27-7-9-28(10-8-27)14-15(2)12-25-20(24-3)26-13-16-11-17(21)5-6-18(16)29-19(22)23;/h5-6,11,15,19H,4,7-10,12-14H2,1-3H3,(H2,24,25,26);1H
InChIKeyVFHFUSIQDRBCKG-UHFFFAOYSA-N
XLogP3.50
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.87
LogP ≤ 53.50
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-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111197857
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111709088
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767
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]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390
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]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
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]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111708788) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is VFHFUSIQDRBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClF2N5O.HI/c1-4-27-7-9-28(10-8-27)14-15(2)12-25-20(24-3)26-13-16-11-17(21)5-6-18(16)29-19(22)23;/h5-6,11,15,19H,4,7-10,12-14H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 559.87 g/mol, XLogP of 3.50, 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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).