2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine

C21H37N5S — CID 111677564

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C21H37N5S/c1-17(2)20(26-13-11-25(5)12-14-26)16-24-21(22-4)23-15-18(3)27-19-9-7-6-8-10-19/h6-10,17-18,20H,11-16H2,1-5H3,(H2,22,23,24)
InChIKeyXYUQFWWZGIRSTA-UHFFFAOYSA-N
MW391.63 g/mol
LogP2.60
Rot. Bonds8

About 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677564) has the molecular formula C21H37N5S and a molecular weight of 391.63 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677564
Molecular FormulaC21H37N5S
Molecular Weight391.63 g/mol
Exact Mass391.28
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C21H37N5S/c1-17(2)20(26-13-11-25(5)12-14-26)16-24-21(22-4)23-15-18(3)27-19-9-7-6-8-10-19/h6-10,17-18,20H,11-16H2,1-5H3,(H2,22,23,24)
InChIKeyXYUQFWWZGIRSTA-UHFFFAOYSA-N
XLogP2.60
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 52.60
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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677013
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854649
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677014
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403823
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide
CID 86984968
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677564) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(\NCC(C)Sc1ccccc1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is XYUQFWWZGIRSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S/c1-17(2)20(26-13-11-25(5)12-14-26)16-24-21(22-4)23-15-18(3)27-19-9-7-6-8-10-19/h6-10,17-18,20H,11-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine?
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 391.63 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).