1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C23H30FIN4O2 — CID 111286462

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H29FN4O2.HI/c1-25-23(27(2)17-18-7-6-10-20(24)15-18)26-16-21(19-8-4-3-5-9-19)22(29)28-11-13-30-14-12-28;/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,25,26);1H
InChIKeyPKHDJASFNIAYFI-UHFFFAOYSA-N
MW540.42 g/mol
LogP3.09
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111286462) has the molecular formula C23H30FIN4O2 and a molecular weight of 540.42 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111286462
Molecular FormulaC23H30FIN4O2
Molecular Weight540.42 g/mol
Exact Mass540.14
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C23H29FN4O2.HI/c1-25-23(27(2)17-18-7-6-10-20(24)15-18)26-16-21(19-8-4-3-5-9-19)22(29)28-11-13-30-14-12-28;/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,25,26);1H
InChIKeyPKHDJASFNIAYFI-UHFFFAOYSA-N
XLogP3.09
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.09
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-benzyl-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110951665
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282469
1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(naphthalen-1-ylmethyl)urea
CID 86886404
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110978954
1,1,3,3-tetramethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111099902
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111286462) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C(=O)N1CCOCC1)c1ccccc1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PKHDJASFNIAYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.HI/c1-25-23(27(2)17-18-7-6-10-20(24)15-18)26-16-21(19-8-4-3-5-9-19)22(29)28-11-13-30-14-12-28;/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,25,26);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111286462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).