1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine

C21H30N4O2S — CID 109454618

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H30N4O2S/c1-15(26-4)19-24-16(13-28-19)12-25(3)20(22-2)23-14-21(10-11-21)17-8-6-7-9-18(17)27-5/h6-9,13,15H,10-12,14H2,1-5H3,(H,22,23)
InChIKeyLFOHSVMYKYYNEP-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.60
Rot. Bonds8

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine (PubChem CID 109454618) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine
PubChem CID109454618
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H30N4O2S/c1-15(26-4)19-24-16(13-28-19)12-25(3)20(22-2)23-14-21(10-11-21)17-8-6-7-9-18(17)27-5/h6-9,13,15H,10-12,14H2,1-5H3,(H,22,23)
InChIKeyLFOHSVMYKYYNEP-UHFFFAOYSA-N
XLogP3.60
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 109454977
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455401
3-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456742
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271356
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
3-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456320
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
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109456429
3-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422738
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
3-[(3-bromo-4-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455025

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine (CID 109454618) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine is C/N=C(/NCC1(c2ccccc2OC)CC1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine?
The InChIKey is LFOHSVMYKYYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-15(26-4)19-24-16(13-28-19)12-25(3)20(22-2)23-14-21(10-11-21)17-8-6-7-9-18(17)27-5/h6-9,13,15H,10-12,14H2,1-5H3,(H,22,23).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine has a molecular weight of 402.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).