1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C21H28FIN4O3 — CID 111068408

IUPAC1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCC(O)CC3)c(F)c2)cc1OC.I
InChIInChI=1S/C21H27FN4O3.HI/c1-28-19-6-4-15(12-20(19)29-2)25-21(23)24-13-14-3-5-18(17(22)11-14)26-9-7-16(27)8-10-26;/h3-6,11-12,16,27H,7-10,13H2,1-2H3,(H3,23,24,25);1H
InChIKeyNSOOHYXSOLEIIF-UHFFFAOYSA-N
MW530.38 g/mol
LogP3.35
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111068408) has the molecular formula C21H28FIN4O3 and a molecular weight of 530.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111068408
Molecular FormulaC21H28FIN4O3
Molecular Weight530.38 g/mol
Exact Mass530.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCC(O)CC3)c(F)c2)cc1OC.I
InChIInChI=1S/C21H27FN4O3.HI/c1-28-19-6-4-15(12-20(19)29-2)25-21(23)24-13-14-3-5-18(17(22)11-14)26-9-7-16(27)8-10-26;/h3-6,11-12,16,27H,7-10,13H2,1-2H3,(H3,23,24,25);1H
InChIKeyNSOOHYXSOLEIIF-UHFFFAOYSA-N
XLogP3.35
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721266
N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111068448
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111068410
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272584
1-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033522
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3-chloro-4-methoxyphenyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087741

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111068408) is 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(N3CCC(O)CC3)c(F)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NSOOHYXSOLEIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3.HI/c1-28-19-6-4-15(12-20(19)29-2)25-21(23)24-13-14-3-5-18(17(22)11-14)26-9-7-16(27)8-10-26;/h3-6,11-12,16,27H,7-10,13H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 530.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111068408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).