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

C17H23ClN4OS — CID 109420816

IUPAC3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H23ClN4OS/c1-12-21-15(11-24-12)10-22(3)17(19-2)20-9-16(23-4)13-6-5-7-14(18)8-13/h5-8,11,16H,9-10H2,1-4H3,(H,19,20)
InChIKeyKXJXZOBIRZLWEV-UHFFFAOYSA-N
MW366.92 g/mol
LogP3.50
Rot. Bonds6

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

3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109420816) has the molecular formula C17H23ClN4OS and a molecular weight of 366.92 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109420816
Molecular FormulaC17H23ClN4OS
Molecular Weight366.92 g/mol
Exact Mass366.13
IUPAC Name3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H23ClN4OS/c1-12-21-15(11-24-12)10-22(3)17(19-2)20-9-16(23-4)13-6-5-7-14(18)8-13/h5-8,11,16H,9-10H2,1-4H3,(H,19,20)
InChIKeyKXJXZOBIRZLWEV-UHFFFAOYSA-N
XLogP3.50
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

3-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421486
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111691108
1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine
CID 111500141
3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424033
3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423331
3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420897
3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422250
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[2-(2-chlorophenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421494
3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422741
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109420816) is 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC(OC)c1cccc(Cl)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is KXJXZOBIRZLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS/c1-12-21-15(11-24-12)10-22(3)17(19-2)20-9-16(23-4)13-6-5-7-14(18)8-13/h5-8,11,16H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 366.92 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109420816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).