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

C22H30FIN4O — CID 111307469

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C22H29FN4O.HI/c1-24-22(26(2)16-19-7-9-21(23)10-8-19)25-15-18-3-5-20(6-4-18)17-27-11-13-28-14-12-27;/h3-10H,11-17H2,1-2H3,(H,24,25);1H
InChIKeyHIVLOCOBEWIMCG-UHFFFAOYSA-N
MW512.41 g/mol
LogP3.48
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111307469) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111307469
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C22H29FN4O.HI/c1-24-22(26(2)16-19-7-9-21(23)10-8-19)25-15-18-3-5-20(6-4-18)17-27-11-13-28-14-12-27;/h3-10H,11-17H2,1-2H3,(H,24,25);1H
InChIKeyHIVLOCOBEWIMCG-UHFFFAOYSA-N
XLogP3.48
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111307469) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCOCC2)cc1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HIVLOCOBEWIMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-24-22(26(2)16-19-7-9-21(23)10-8-19)25-15-18-3-5-20(6-4-18)17-27-11-13-28-14-12-27;/h3-10H,11-17H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111307469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).