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

C22H30FIN4O — CID 111396108

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(CN2CCOCC2)cc1.I
InChIInChI=1S/C22H29FN4O.HI/c1-24-22(25-10-9-18-3-2-4-21(23)15-18)26-16-19-5-7-20(8-6-19)17-27-11-13-28-14-12-27;/h2-8,15H,9-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyLGEHKDNWVNAIJP-UHFFFAOYSA-N
MW512.41 g/mol
LogP3.18
Rot. Bonds7

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111396108) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111396108
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(CN2CCOCC2)cc1.I
InChIInChI=1S/C22H29FN4O.HI/c1-24-22(25-10-9-18-3-2-4-21(23)15-18)26-16-19-5-7-20(8-6-19)17-27-11-13-28-14-12-27;/h2-8,15H,9-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyLGEHKDNWVNAIJP-UHFFFAOYSA-N
XLogP3.18
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.18
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-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111395901
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111973292
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111396108) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(CN2CCOCC2)cc1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LGEHKDNWVNAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-24-22(25-10-9-18-3-2-4-21(23)15-18)26-16-19-5-7-20(8-6-19)17-27-11-13-28-14-12-27;/h2-8,15H,9-14,16-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111396108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).