1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine

C20H30N4OS — CID 111533101

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)(C)c2ccc(OC)cc2)s1
InChIInChI=1S/C20H30N4OS/c1-6-17-13-23-18(26-17)11-12-22-19(21-4)24-14-20(2,3)15-7-9-16(25-5)10-8-15/h7-10,13H,6,11-12,14H2,1-5H3,(H2,21,22,24)
InChIKeyPFJIWTKJJUYEIU-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.40
Rot. Bonds8

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111533101) 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]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID111533101
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)(C)c2ccc(OC)cc2)s1
InChIInChI=1S/C20H30N4OS/c1-6-17-13-23-18(26-17)11-12-22-19(21-4)24-14-20(2,3)15-7-9-16(25-5)10-8-15/h7-10,13H,6,11-12,14H2,1-5H3,(H2,21,22,24)
InChIKeyPFJIWTKJJUYEIU-UHFFFAOYSA-N
XLogP3.40
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.40
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111532227
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524740
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191814
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111532510
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111531371
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111533283
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine (CID 111533101) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCC(C)(C)c2ccc(OC)cc2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is PFJIWTKJJUYEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-6-17-13-23-18(26-17)11-12-22-19(21-4)24-14-20(2,3)15-7-9-16(25-5)10-8-15/h7-10,13H,6,11-12,14H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 374.55 g/mol, XLogP of 3.40, 8 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]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111533101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).