1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C22H26N4OS — CID 111589852

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N4OS/c1-16-9-10-17(13-20(16)27-3)11-12-24-22(23-2)25-14-21-26-19(15-28-21)18-7-5-4-6-8-18/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyAGRZJODLXJTXGM-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.03
Rot. Bonds7

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111589852) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111589852
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N4OS/c1-16-9-10-17(13-20(16)27-3)11-12-24-22(23-2)25-14-21-26-19(15-28-21)18-7-5-4-6-8-18/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyAGRZJODLXJTXGM-UHFFFAOYSA-N
XLogP4.03
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.03
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-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111589398
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111213857
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
1-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111628082
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111240924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111589852) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is AGRZJODLXJTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-9-10-17(13-20(16)27-3)11-12-24-22(23-2)25-14-21-26-19(15-28-21)18-7-5-4-6-8-18/h4-10,13,15H,11-12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 394.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111589852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).