3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C20H29ClN4OS — CID 109454968

IUPAC3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(C)(C)c1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H29ClN4OS/c1-14(26-6)18-24-17(12-27-18)11-25(5)19(22-4)23-13-20(2,3)15-7-9-16(21)10-8-15/h7-10,12,14H,11,13H2,1-6H3,(H,22,23)
InChIKeyBKCDUWVHVBXEKO-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.49
Rot. Bonds7

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

3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109454968) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109454968
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC Name3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(C)(C)c1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H29ClN4OS/c1-14(26-6)18-24-17(12-27-18)11-25(5)19(22-4)23-13-20(2,3)15-7-9-16(21)10-8-15/h7-10,12,14H,11,13H2,1-6H3,(H,22,23)
InChIKeyBKCDUWVHVBXEKO-UHFFFAOYSA-N
XLogP4.49
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.49
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-(2-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454599
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 109456465
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456950
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456949
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109454571
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 109454933
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109454968) is 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCC(C)(C)c1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is BKCDUWVHVBXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-14(26-6)18-24-17(12-27-18)11-25(5)19(22-4)23-13-20(2,3)15-7-9-16(21)10-8-15/h7-10,12,14H,11,13H2,1-6H3,(H,22,23).
What are the key properties of 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 409.00 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109454968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).