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

C18H34IN5S — CID 111523238

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCc1ncc(C)s1.I
InChIInChI=1S/C18H33N5S.HI/c1-14-9-15(2)13-23(12-14)8-6-5-7-20-18(19-4)22-11-17-21-10-16(3)24-17;/h10,14-15H,5-9,11-13H2,1-4H3,(H2,19,20,22);1H
InChIKeyYDYKXTXLJMCTJU-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.49
Rot. Bonds7

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

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523238) has the molecular formula C18H34IN5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111523238
Molecular FormulaC18H34IN5S
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CC(C)CC(C)C1)NCc1ncc(C)s1.I
InChIInChI=1S/C18H33N5S.HI/c1-14-9-15(2)13-23(12-14)8-6-5-7-20-18(19-4)22-11-17-21-10-16(3)24-17;/h10,14-15H,5-9,11-13H2,1-4H3,(H2,19,20,22);1H
InChIKeyYDYKXTXLJMCTJU-UHFFFAOYSA-N
XLogP3.49
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518827
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524157
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512327
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522585
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280756
1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524717
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525147
1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523238) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CC(C)CC(C)C1)NCc1ncc(C)s1.I.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YDYKXTXLJMCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S.HI/c1-14-9-15(2)13-23(12-14)8-6-5-7-20-18(19-4)22-11-17-21-10-16(3)24-17;/h10,14-15H,5-9,11-13H2,1-4H3,(H2,19,20,22);1H.
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).