1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C23H35FIN5OS — CID 109475922

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C23H34FN5OS.HI/c1-4-21(30-22-7-5-6-19(24)12-22)14-27-23(25-3)26-13-18-8-10-29(11-9-18)15-20-16-31-17(2)28-20;/h5-7,12,16,18,21H,4,8-11,13-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyDLXCGHQFKSMIKF-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.44
Rot. Bonds9

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109475922) has the molecular formula C23H35FIN5OS and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109475922
Molecular FormulaC23H35FIN5OS
Molecular Weight575.54 g/mol
Exact Mass575.16
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1)Oc1cccc(F)c1.I
InChIInChI=1S/C23H34FN5OS.HI/c1-4-21(30-22-7-5-6-19(24)12-22)14-27-23(25-3)26-13-18-8-10-29(11-9-18)15-20-16-31-17(2)28-20;/h5-7,12,16,18,21H,4,8-11,13-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyDLXCGHQFKSMIKF-UHFFFAOYSA-N
XLogP4.44
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
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

1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764210
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 109476333
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760874
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109476169
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111768989
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109476020
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111763127
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109475922) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCC(CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DLXCGHQFKSMIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5OS.HI/c1-4-21(30-22-7-5-6-19(24)12-22)14-27-23(25-3)26-13-18-8-10-29(11-9-18)15-20-16-31-17(2)28-20;/h5-7,12,16,18,21H,4,8-11,13-15H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109475922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).