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

C21H29ClN4OS — CID 109457096

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H29ClN4OS/c1-5-23-20(26(3)12-18-13-28-19(25-18)15(2)27-4)24-14-21(9-10-21)16-7-6-8-17(22)11-16/h6-8,11,13,15H,5,9-10,12,14H2,1-4H3,(H,23,24)
InChIKeyCMXZDTLRWSADNR-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.63
Rot. Bonds8

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

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (PubChem CID 109457096) has the molecular formula C21H29ClN4OS and a molecular weight of 421.01 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
PubChem CID109457096
Molecular FormulaC21H29ClN4OS
Molecular Weight421.01 g/mol
Exact Mass420.18
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H29ClN4OS/c1-5-23-20(26(3)12-18-13-28-19(25-18)15(2)27-4)24-14-21(9-10-21)16-7-6-8-17(22)11-16/h6-8,11,13,15H,5,9-10,12,14H2,1-4H3,(H,23,24)
InChIKeyCMXZDTLRWSADNR-UHFFFAOYSA-N
XLogP4.63
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.63
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-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109456858
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456891
3-ethyl-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456149
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
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-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456196
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
2-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109454700
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109455497

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (CID 109457096) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The InChIKey is CMXZDTLRWSADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS/c1-5-23-20(26(3)12-18-13-28-19(25-18)15(2)27-4)24-14-21(9-10-21)16-7-6-8-17(22)11-16/h6-8,11,13,15H,5,9-10,12,14H2,1-4H3,(H,23,24).
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 421.01 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109457096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).