1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C18H28FIN4 — CID 111498313

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H27FN4.HI/c1-13(2)6-5-7-14(3)23-18(21-4)22-12-16-10-15(11-20)8-9-17(16)19;/h8-10,13-14H,5-7,12H2,1-4H3,(H2,21,22,23);1H
InChIKeyBWMQSXADEDYIDD-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.20
Rot. Bonds7

About 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111498313) has the molecular formula C18H28FIN4 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111498313
Molecular FormulaC18H28FIN4
Molecular Weight446.35 g/mol
Exact Mass446.13
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H27FN4.HI/c1-13(2)6-5-7-14(3)23-18(21-4)22-12-16-10-15(11-20)8-9-17(16)19;/h8-10,13-14H,5-7,12H2,1-4H3,(H2,21,22,23);1H
InChIKeyBWMQSXADEDYIDD-UHFFFAOYSA-N
XLogP4.20
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111498200
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
CID 111498655
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111498313) is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cc(C#N)ccc1F)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is BWMQSXADEDYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4.HI/c1-13(2)6-5-7-14(3)23-18(21-4)22-12-16-10-15(11-20)8-9-17(16)19;/h8-10,13-14H,5-7,12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 446.35 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111498313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).