1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C19H31F2IN4 — CID 111901846

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C19H30F2N4.HI/c1-15-6-5-11-25(14-15)10-4-3-9-23-19(22-2)24-13-16-12-17(20)7-8-18(16)21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyBAWBZQNBEIOCFY-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.76
Rot. Bonds7

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111901846) has the molecular formula C19H31F2IN4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111901846
Molecular FormulaC19H31F2IN4
Molecular Weight480.39 g/mol
Exact Mass480.16
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC(C)C1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C19H30F2N4.HI/c1-15-6-5-11-25(14-15)10-4-3-9-23-19(22-2)24-13-16-12-17(20)7-8-18(16)21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyBAWBZQNBEIOCFY-UHFFFAOYSA-N
XLogP3.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.76
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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111229708
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111396584
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111865036
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556895
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111176822
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233327
1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide
CID 111902616
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111901846) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC(C)C1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is BAWBZQNBEIOCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4.HI/c1-15-6-5-11-25(14-15)10-4-3-9-23-19(22-2)24-13-16-12-17(20)7-8-18(16)21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111901846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).