1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C17H27BrFIN4 — CID 111017704

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I
InChIInChI=1S/C17H26BrFN4.HI/c1-3-8-23-9-6-14(7-10-23)22-17(20-2)21-12-13-4-5-15(18)16(19)11-13;/h4-5,11,14H,3,6-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyYENHVXUIPZLSEM-UHFFFAOYSA-N
MW513.24 g/mol
LogP3.75
Rot. Bonds5

About 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017704) has the molecular formula C17H27BrFIN4 and a molecular weight of 513.24 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017704
Molecular FormulaC17H27BrFIN4
Molecular Weight513.24 g/mol
Exact Mass512.04
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I
InChIInChI=1S/C17H26BrFN4.HI/c1-3-8-23-9-6-14(7-10-23)22-17(20-2)21-12-13-4-5-15(18)16(19)11-13;/h4-5,11,14H,3,6-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyYENHVXUIPZLSEM-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.24
LogP ≤ 53.75
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-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791587
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111833086
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780253
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020073
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019801
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111019701

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017704) is 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is YENHVXUIPZLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN4.HI/c1-3-8-23-9-6-14(7-10-23)22-17(20-2)21-12-13-4-5-15(18)16(19)11-13;/h4-5,11,14H,3,6-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 513.24 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).