1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C18H26N4OS — CID 111836327

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCc1csc(C(C)C)n1
InChIInChI=1S/C18H26N4OS/c1-5-19-18(20-10-14-8-6-7-9-16(14)23-4)21-11-15-12-24-17(22-15)13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPBZOVPBQYFGCQT-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.53
Rot. Bonds7

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111836327) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111836327
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCc1csc(C(C)C)n1
InChIInChI=1S/C18H26N4OS/c1-5-19-18(20-10-14-8-6-7-9-16(14)23-4)21-11-15-12-24-17(22-15)13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyPBZOVPBQYFGCQT-UHFFFAOYSA-N
XLogP3.53
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.53
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-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339885
1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547376
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216790
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111216231
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109401646
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215669
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111980397
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584563
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111836327) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCc1csc(C(C)C)n1.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is PBZOVPBQYFGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-19-18(20-10-14-8-6-7-9-16(14)23-4)21-11-15-12-24-17(22-15)13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 346.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111836327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).