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

C19H27N5S — CID 111923639

IUPAC2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C19H27N5S/c1-14-4-6-18(7-5-14)24-11-9-16(12-24)23-19(20-3)21-10-8-17-13-25-15(2)22-17/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,23)
InChIKeyFIJVSJLSKYIAOR-UHFFFAOYSA-N
MW357.53 g/mol
LogP2.75
Rot. Bonds5

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

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111923639) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111923639
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C19H27N5S/c1-14-4-6-18(7-5-14)24-11-9-16(12-24)23-19(20-3)21-10-8-17-13-25-15(2)22-17/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,23)
InChIKeyFIJVSJLSKYIAOR-UHFFFAOYSA-N
XLogP2.75
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111910994
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109462838
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111923639) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is FIJVSJLSKYIAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-14-4-6-18(7-5-14)24-11-9-16(12-24)23-19(20-3)21-10-8-17-13-25-15(2)22-17/h4-7,13,16H,8-12H2,1-3H3,(H2,20,21,23).
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 357.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111923639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).