1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C22H31FIN5 — CID 109404996

IUPAC1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CCN(Cc2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H30FN5.HI/c1-17-15-25-11-7-19(17)8-12-26-22(24-2)27-21-9-13-28(14-10-21)16-18-3-5-20(23)6-4-18;/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H2,24,26,27);1H
InChIKeyATMCRYLFSNFNAD-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.52
Rot. Bonds6

About 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404996) has the molecular formula C22H31FIN5 and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109404996
Molecular FormulaC22H31FIN5
Molecular Weight511.43 g/mol
Exact Mass511.16
IUPAC Name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)NC1CCN(Cc2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H30FN5.HI/c1-17-15-25-11-7-19(17)8-12-26-22(24-2)27-21-9-13-28(14-10-21)16-18-3-5-20(23)6-4-18;/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H2,24,26,27);1H
InChIKeyATMCRYLFSNFNAD-UHFFFAOYSA-N
XLogP3.52
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.52
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-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404820
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403145
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984252
1-[1-(2-chlorophenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405754
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405851
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405609
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406224

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404996) is 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccncc1C)NC1CCN(Cc2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is ATMCRYLFSNFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5.HI/c1-17-15-25-11-7-19(17)8-12-26-22(24-2)27-21-9-13-28(14-10-21)16-18-3-5-20(23)6-4-18;/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).