1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C21H40IN5OS — CID 111768530

IUPAC1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(CN/C(=N/C)NCCCOCC(C)C)CC2)cs1.I
InChIInChI=1S/C21H39N5OS.HI/c1-5-20-25-19(16-28-20)14-26-10-7-18(8-11-26)13-24-21(22-4)23-9-6-12-27-15-17(2)3;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyMQBKDRSSGWXSRT-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.76
Rot. Bonds11

About 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111768530) has the molecular formula C21H40IN5OS and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111768530
Molecular FormulaC21H40IN5OS
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(CN/C(=N/C)NCCCOCC(C)C)CC2)cs1.I
InChIInChI=1S/C21H39N5OS.HI/c1-5-20-25-19(16-28-20)14-26-10-7-18(8-11-26)13-24-21(22-4)23-9-6-12-27-15-17(2)3;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyMQBKDRSSGWXSRT-UHFFFAOYSA-N
XLogP3.76
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767214
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766952
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760266
1-[(1-ethylcyclobutyl)methyl]-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 109470158
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760267
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111759640
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
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-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402326
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689548

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111768530) is 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCc1nc(CN2CCC(CN/C(=N/C)NCCCOCC(C)C)CC2)cs1.I.
What is the InChIKey of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is MQBKDRSSGWXSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5OS.HI/c1-5-20-25-19(16-28-20)14-26-10-7-18(8-11-26)13-24-21(22-4)23-9-6-12-27-15-17(2)3;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 537.56 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).