1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H32FIN4O — CID 111247344

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C18H31FN4O.HI/c1-13(2)23(14(3)4)10-9-21-18(20-5)22-12-15-7-8-17(24-6)16(19)11-15;/h7-8,11,13-14H,9-10,12H2,1-6H3,(H2,20,21,22);1H
InChIKeyWODDEAYZDACEND-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.24
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111247344) has the molecular formula C18H32FIN4O and a molecular weight of 466.38 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111247344
Molecular FormulaC18H32FIN4O
Molecular Weight466.38 g/mol
Exact Mass466.16
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C18H31FN4O.HI/c1-13(2)23(14(3)4)10-9-21-18(20-5)22-12-15-7-8-17(24-6)16(19)11-15;/h7-8,11,13-14H,9-10,12H2,1-6H3,(H2,20,21,22);1H
InChIKeyWODDEAYZDACEND-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.24
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-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692213
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111247024
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248240
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111247344) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WODDEAYZDACEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O.HI/c1-13(2)23(14(3)4)10-9-21-18(20-5)22-12-15-7-8-17(24-6)16(19)11-15;/h7-8,11,13-14H,9-10,12H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 466.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111247344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).