1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C16H21ClN4OS — CID 111796963

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(Cl)cc1)NCCc1ncc(C)s1
InChIInChI=1S/C16H21ClN4OS/c1-12-11-21-15(23-12)7-8-19-16(18-2)20-9-10-22-14-5-3-13(17)4-6-14/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyDNAQKYPDOXEMBZ-UHFFFAOYSA-N
MW352.89 g/mol
LogP2.89
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111796963) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111796963
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(Cl)cc1)NCCc1ncc(C)s1
InChIInChI=1S/C16H21ClN4OS/c1-12-11-21-15(23-12)7-8-19-16(18-2)20-9-10-22-14-5-3-13(17)4-6-14/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyDNAQKYPDOXEMBZ-UHFFFAOYSA-N
XLogP2.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.89
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-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517849
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111792978
1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111465161
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688949
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179086
1-[3-(4-chloro-2-methylphenoxy)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524305
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111796963) is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is C/N=C(/NCCOc1ccc(Cl)cc1)NCCc1ncc(C)s1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is DNAQKYPDOXEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-12-11-21-15(23-12)7-8-19-16(18-2)20-9-10-22-14-5-3-13(17)4-6-14/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 352.89 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111796963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).