1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C17H23ClN4OS — CID 111691108

IUPAC1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC(OC)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4OS/c1-12-22-15(11-24-12)7-8-20-17(19-2)21-10-16(23-3)13-5-4-6-14(18)9-13/h4-6,9,11,16H,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyTXEAKFREFYHSCN-UHFFFAOYSA-N
MW366.92 g/mol
LogP3.20
Rot. Bonds7

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

1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111691108) has the molecular formula C17H23ClN4OS and a molecular weight of 366.92 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111691108
Molecular FormulaC17H23ClN4OS
Molecular Weight366.92 g/mol
Exact Mass366.13
IUPAC Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCC(OC)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4OS/c1-12-22-15(11-24-12)7-8-20-17(19-2)21-10-16(23-3)13-5-4-6-14(18)9-13/h4-6,9,11,16H,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyTXEAKFREFYHSCN-UHFFFAOYSA-N
XLogP3.20
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111522080
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420816
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932258
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111998986
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111691053
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111680055
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94172228
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111612658
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339677

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111691108) is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCC(OC)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is TXEAKFREFYHSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS/c1-12-22-15(11-24-12)7-8-20-17(19-2)21-10-16(23-3)13-5-4-6-14(18)9-13/h4-6,9,11,16H,7-8,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 366.92 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111691108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).