1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C19H29IN4OS — CID 111532510

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCc2cccc(OC)c2)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-17-14-23-18(25-17)10-12-22-19(20-2)21-11-6-8-15-7-5-9-16(13-15)24-3;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCHNDHELRGBYPMX-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.67
Rot. Bonds9

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111532510) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111532510
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCc2cccc(OC)c2)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-17-14-23-18(25-17)10-12-22-19(20-2)21-11-6-8-15-7-5-9-16(13-15)24-3;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCHNDHELRGBYPMX-UHFFFAOYSA-N
XLogP3.67
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.67
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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111532227
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349501
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531287
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111531118
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 111532510) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCCc2cccc(OC)c2)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is CHNDHELRGBYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-4-17-14-23-18(25-17)10-12-22-19(20-2)21-11-6-8-15-7-5-9-16(13-15)24-3;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111532510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).