1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H32FIN4O — CID 111789171

IUPAC1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1CCN(Cc2ccccc2F)CC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-7-9-21(29-2)10-8-18)27-16-19-11-13-28(14-12-19)17-20-5-3-4-6-22(20)24;/h3-10,19H,11-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyQPBIFZAFBQKWRZ-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.03
Rot. Bonds7

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

1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111789171) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111789171
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCC1CCN(Cc2ccccc2F)CC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-7-9-21(29-2)10-8-18)27-16-19-11-13-28(14-12-19)17-20-5-3-4-6-22(20)24;/h3-10,19H,11-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyQPBIFZAFBQKWRZ-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.03
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-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111789289
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111789027
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897372
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789254

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111789171) is 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCC1CCN(Cc2ccccc2F)CC1.I.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QPBIFZAFBQKWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-7-9-21(29-2)10-8-18)27-16-19-11-13-28(14-12-19)17-20-5-3-4-6-22(20)24;/h3-10,19H,11-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111789171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).