3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C23H37N5O2S — CID 109457066

IUPAC3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1
InChIInChI=1S/C23H37N5O2S/c1-7-28(8-2)13-14-30-21-11-9-19(10-12-21)15-25-23(24-4)27(5)16-20-17-31-22(26-20)18(3)29-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,24,25)
InChIKeyLCGSSXCMTCUPFY-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.78
Rot. Bonds12

About 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109457066) has the molecular formula C23H37N5O2S and a molecular weight of 447.65 g/mol. Its IUPAC name is 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109457066
Molecular FormulaC23H37N5O2S
Molecular Weight447.65 g/mol
Exact Mass447.27
IUPAC Name3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1
InChIInChI=1S/C23H37N5O2S/c1-7-28(8-2)13-14-30-21-11-9-19(10-12-21)15-25-23(24-4)27(5)16-20-17-31-22(26-20)18(3)29-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,24,25)
InChIKeyLCGSSXCMTCUPFY-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457065
3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457063
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109454637
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109456099
3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456765
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
CID 109456052
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109454583
1-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109457015
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109457066) is 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1.
What is the InChIKey of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is LCGSSXCMTCUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2S/c1-7-28(8-2)13-14-30-21-11-9-19(10-12-21)15-25-23(24-4)27(5)16-20-17-31-22(26-20)18(3)29-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,24,25).
What are the key properties of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 447.65 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109457066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).