1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C21H27ClFIN4O — CID 111232454

IUPAC1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCC(c1ccccc1Cl)N1CCOCC1.I
InChIInChI=1S/C21H26ClFN4O.HI/c1-24-21(25-14-16-6-8-17(23)9-7-16)26-15-20(27-10-12-28-13-11-27)18-4-2-3-5-19(18)22;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H
InChIKeyIRJSYEDJAFVYRL-UHFFFAOYSA-N
MW532.83 g/mol
LogP3.84
Rot. Bonds6

About 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232454) has the molecular formula C21H27ClFIN4O and a molecular weight of 532.83 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111232454
Molecular FormulaC21H27ClFIN4O
Molecular Weight532.83 g/mol
Exact Mass532.09
IUPAC Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCC(c1ccccc1Cl)N1CCOCC1.I
InChIInChI=1S/C21H26ClFN4O.HI/c1-24-21(25-14-16-6-8-17(23)9-7-16)26-15-20(27-10-12-28-13-11-27)18-4-2-3-5-19(18)22;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H
InChIKeyIRJSYEDJAFVYRL-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 53.84
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-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054780
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898307
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472255
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350367
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-[(4-cyanophenyl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312399
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111232454) is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCC(c1ccccc1Cl)N1CCOCC1.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is IRJSYEDJAFVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O.HI/c1-24-21(25-14-16-6-8-17(23)9-7-16)26-15-20(27-10-12-28-13-11-27)18-4-2-3-5-19(18)22;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).