1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C19H35IN4OS — CID 111576122

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C19H34N4OS.HI/c1-15(2)18-23-16(14-25-18)10-11-21-19(20-3)22-12-13-24-17-8-6-4-5-7-9-17;/h14-15,17H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyAWUHMQKKHIYSRU-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.33
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111576122) has the molecular formula C19H35IN4OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111576122
Molecular FormulaC19H35IN4OS
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCc1csc(C(C)C)n1.I
InChIInChI=1S/C19H34N4OS.HI/c1-15(2)18-23-16(14-25-18)10-11-21-19(20-3)22-12-13-24-17-8-6-4-5-7-9-17;/h14-15,17H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyAWUHMQKKHIYSRU-UHFFFAOYSA-N
XLogP4.33
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.33
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-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111971298
1-(2-ethoxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111897013
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111564628
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111234447
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111653107
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111611427
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090626
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111361618
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111958048
N,N-dimethyl-1-[[[N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571530
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111354218

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111576122) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCCc1csc(C(C)C)n1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AWUHMQKKHIYSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS.HI/c1-15(2)18-23-16(14-25-18)10-11-21-19(20-3)22-12-13-24-17-8-6-4-5-7-9-17;/h14-15,17H,4-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 494.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).