1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

C17H29FIN3O — CID 111195057

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-6-7-8-13(2)21-17(19-3)20-12-14-9-10-16(22-4)15(18)11-14;/h9-11,13H,5-8,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyCXDGRCQMRXSKLQ-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.09
Rot. Bonds8

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111195057) has the molecular formula C17H29FIN3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111195057
Molecular FormulaC17H29FIN3O
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-6-7-8-13(2)21-17(19-3)20-12-14-9-10-16(22-4)15(18)11-14;/h9-11,13H,5-8,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyCXDGRCQMRXSKLQ-UHFFFAOYSA-N
XLogP4.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine
CID 111782087
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111247344

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111195057) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is CXDGRCQMRXSKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O.HI/c1-5-6-7-8-13(2)21-17(19-3)20-12-14-9-10-16(22-4)15(18)11-14;/h9-11,13H,5-8,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 437.34 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).