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

C17H32N4OS — CID 111971298

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCCc1csc(C(C)C)n1
InChIInChI=1S/C17H32N4OS/c1-13(2)7-10-22-11-9-20-17(18-5)19-8-6-15-12-23-16(21-15)14(3)4/h12-14H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyPHAQHLXFMJHALQ-UHFFFAOYSA-N
MW340.54 g/mol
LogP3.04
Rot. Bonds10

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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111971298) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111971298
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCCc1csc(C(C)C)n1
InChIInChI=1S/C17H32N4OS/c1-13(2)7-10-22-11-9-20-17(18-5)19-8-6-15-12-23-16(21-15)14(3)4/h12-14H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyPHAQHLXFMJHALQ-UHFFFAOYSA-N
XLogP3.04
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.04
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'}

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Related Compounds

1-(2-ethoxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111897013
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111576122
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111234447
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-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
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
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111354218
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111213113
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111398915
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-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376536
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111971298) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCOCCC(C)C)NCCc1csc(C(C)C)n1.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is PHAQHLXFMJHALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-13(2)7-10-22-11-9-20-17(18-5)19-8-6-15-12-23-16(21-15)14(3)4/h12-14H,6-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 340.54 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111971298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).