1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H29ClFIN4O — CID 111578000

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1Cl)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H28ClFN4O.HI/c1-18(2,24-8-10-25-11-9-24)13-23-17(21-3)22-7-6-14-4-5-15(20)12-16(14)19;/h4-5,12H,6-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyMLTRLQRIHKQALR-UHFFFAOYSA-N
MW498.81 g/mol
LogP2.92
Rot. Bonds6

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111578000) has the molecular formula C18H29ClFIN4O and a molecular weight of 498.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111578000
Molecular FormulaC18H29ClFIN4O
Molecular Weight498.81 g/mol
Exact Mass498.11
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1Cl)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H28ClFN4O.HI/c1-18(2,24-8-10-25-11-9-24)13-23-17(21-3)22-7-6-14-4-5-15(20)12-16(14)19;/h4-5,12H,6-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyMLTRLQRIHKQALR-UHFFFAOYSA-N
XLogP2.92
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.81
LogP ≤ 52.92
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-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111965687
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111784291
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111196914
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111314857
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314521
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111567419
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315185
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314134
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111578000) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(F)cc1Cl)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is MLTRLQRIHKQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN4O.HI/c1-18(2,24-8-10-25-11-9-24)13-23-17(21-3)22-7-6-14-4-5-15(20)12-16(14)19;/h4-5,12H,6-11,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 498.81 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111578000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).