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

C22H34N6S — CID 111932932

IUPAC2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCc1csc(C)n1
InChIInChI=1S/C22H34N6S/c1-18-6-4-7-21(16-18)28-14-12-27(13-15-28)11-5-9-24-22(23-3)25-10-8-20-17-29-19(2)26-20/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,23,24,25)
InChIKeySGFLPCRDLPWVOR-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.68
Rot. Bonds8

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

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111932932) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111932932
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Name2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCc1csc(C)n1
InChIInChI=1S/C22H34N6S/c1-18-6-4-7-21(16-18)28-14-12-27(13-15-28)11-5-9-24-22(23-3)25-10-8-20-17-29-19(2)26-20/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,23,24,25)
InChIKeySGFLPCRDLPWVOR-UHFFFAOYSA-N
XLogP2.68
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968961
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111932347
4-(3-chlorophenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186840

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111932932) is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCCc1csc(C)n1.
What is the InChIKey of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is SGFLPCRDLPWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S/c1-18-6-4-7-21(16-18)28-14-12-27(13-15-28)11-5-9-24-22(23-3)25-10-8-20-17-29-19(2)26-20/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 414.62 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111932932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).