1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C23H41FIN5O — CID 111311805

IUPAC1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C23H40FN5O.HI/c1-25-23(26-13-7-5-4-6-8-14-28(2)3)27-19-22(29-15-17-30-18-16-29)20-9-11-21(24)12-10-20;/h9-12,22H,4-8,13-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHWXCYZWRSENBZ-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.49
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111311805) has the molecular formula C23H41FIN5O and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111311805
Molecular FormulaC23H41FIN5O
Molecular Weight549.52 g/mol
Exact Mass549.23
IUPAC Name1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C23H40FN5O.HI/c1-25-23(26-13-7-5-4-6-8-14-28(2)3)27-19-22(29-15-17-30-18-16-29)20-9-11-21(24)12-10-20;/h9-12,22H,4-8,13-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHWXCYZWRSENBZ-UHFFFAOYSA-N
XLogP3.49
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111312159
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111837871
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311741
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312164
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111311742

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111311805) is 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JHWXCYZWRSENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN5O.HI/c1-25-23(26-13-7-5-4-6-8-14-28(2)3)27-19-22(29-15-17-30-18-16-29)20-9-11-21(24)12-10-20;/h9-12,22H,4-8,13-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111311805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).