1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C18H28ClF2IN4O2 — CID 111709390

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C18H27ClF2N4O2.HI/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21;/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24);1H
InChIKeyDWYZYPKQXABOHV-UHFFFAOYSA-N
MW532.80 g/mol
LogP3.34
Rot. Bonds9

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111709390) 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]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111709390
Molecular FormulaC18H28ClF2IN4O2
Molecular Weight532.80 g/mol
Exact Mass532.09
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C18H27ClF2N4O2.HI/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21;/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24);1H
InChIKeyDWYZYPKQXABOHV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111988927
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782
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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111708788

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111709390) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)NCc1cc(Cl)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is DWYZYPKQXABOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O2.HI/c1-22-18(23-6-2-3-7-25-8-10-26-11-9-25)24-13-14-12-15(19)4-5-16(14)27-17(20)21;/h4-5,12,17H,2-3,6-11,13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;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]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111709390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).