2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C19H27ClFIN4O — CID 111848604

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(c1c(F)cccc1Cl)N1CCOC(C)C1)NCC.I
InChIInChI=1S/C19H26ClFN4O.HI/c1-4-9-23-19(22-5-2)24-12-17(25-10-11-26-14(3)13-25)18-15(20)7-6-8-16(18)21;/h1,6-8,14,17H,5,9-13H2,2-3H3,(H2,22,23,24);1H
InChIKeyAUHXRVFRYOLMNN-UHFFFAOYSA-N
MW508.81 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111848604) has the molecular formula C19H27ClFIN4O and a molecular weight of 508.81 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111848604
Molecular FormulaC19H27ClFIN4O
Molecular Weight508.81 g/mol
Exact Mass508.09
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(c1c(F)cccc1Cl)N1CCOC(C)C1)NCC.I
InChIInChI=1S/C19H26ClFN4O.HI/c1-4-9-23-19(22-5-2)24-12-17(25-10-11-26-14(3)13-25)18-15(20)7-6-8-16(18)21;/h1,6-8,14,17H,5,9-13H2,2-3H3,(H2,22,23,24);1H
InChIKeyAUHXRVFRYOLMNN-UHFFFAOYSA-N
XLogP3.05
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.81
LogP ≤ 53.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980152
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111054439
1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 111054424
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968088
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111054413
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344820
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 111848604) is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CC(c1c(F)cccc1Cl)N1CCOC(C)C1)NCC.I.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is AUHXRVFRYOLMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O.HI/c1-4-9-23-19(22-5-2)24-12-17(25-10-11-26-14(3)13-25)18-15(20)7-6-8-16(18)21;/h1,6-8,14,17H,5,9-13H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111848604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).