2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H33ClF2IN5O — CID 111709088

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C20H32ClF2N5O.HI/c1-4-24-20(25-12-15(2)14-28-9-7-27(3)8-10-28)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
InChIKeyCGOMAFDWZAPYRO-UHFFFAOYSA-N
MW559.87 g/mol
LogP3.50
Rot. Bonds9

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111709088) has the molecular formula C20H33ClF2IN5O and a molecular weight of 559.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111709088
Molecular FormulaC20H33ClF2IN5O
Molecular Weight559.87 g/mol
Exact Mass559.14
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C20H32ClF2N5O.HI/c1-4-24-20(25-12-15(2)14-28-9-7-27(3)8-10-28)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
InChIKeyCGOMAFDWZAPYRO-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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111708788
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111995576
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111708846
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111992643

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111709088) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is CGOMAFDWZAPYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClF2N5O.HI/c1-4-24-20(25-12-15(2)14-28-9-7-27(3)8-10-28)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 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;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 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111709088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).