1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

C20H30N4OS — CID 111531321

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)COCc2ccccc2)s1
InChIInChI=1S/C20H30N4OS/c1-4-18-13-23-19(26-18)10-11-22-20(21-3)24-12-16(2)14-25-15-17-8-6-5-7-9-17/h5-9,13,16H,4,10-12,14-15H2,1-3H3,(H2,21,22,24)
InChIKeyDCJFNTFZOUGTJS-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111531321) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111531321
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)COCc2ccccc2)s1
InChIInChI=1S/C20H30N4OS/c1-4-18-13-23-19(26-18)10-11-22-20(21-3)24-12-16(2)14-25-15-17-8-6-5-7-9-17/h5-9,13,16H,4,10-12,14-15H2,1-3H3,(H2,21,22,24)
InChIKeyDCJFNTFZOUGTJS-UHFFFAOYSA-N
XLogP3.27
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522490
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111531371
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111355494
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111531583
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111532227
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111531321) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is CCc1cnc(CCN/C(=N\C)NCC(C)COCc2ccccc2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is DCJFNTFZOUGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-4-18-13-23-19(26-18)10-11-22-20(21-3)24-12-16(2)14-25-15-17-8-6-5-7-9-17/h5-9,13,16H,4,10-12,14-15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111531321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).