1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C23H29FIN5O — CID 111498707

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C23H28FN5O.HI/c1-26-23(27-15-19-12-17(14-25)8-9-21(19)24)28-16-22(29-10-3-4-11-29)18-6-5-7-20(13-18)30-2;/h5-9,12-13,22H,3-4,10-11,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyYDJKRYJRPHAGNG-UHFFFAOYSA-N
MW537.42 g/mol
LogP3.83
Rot. Bonds7

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111498707) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111498707
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C23H28FN5O.HI/c1-26-23(27-15-19-12-17(14-25)8-9-21(19)24)28-16-22(29-10-3-4-11-29)18-6-5-7-20(13-18)30-2;/h5-9,12-13,22H,3-4,10-11,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyYDJKRYJRPHAGNG-UHFFFAOYSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111783938
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347010
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111347064
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346962
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111498707) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(C#N)ccc1F)NCC(c1cccc(OC)c1)N1CCCC1.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YDJKRYJRPHAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-26-23(27-15-19-12-17(14-25)8-9-21(19)24)28-16-22(29-10-3-4-11-29)18-6-5-7-20(13-18)30-2;/h5-9,12-13,22H,3-4,10-11,15-16H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111498707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).