1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine

C20H35N5S — CID 111677014

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H35N5S/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23)
InChIKeyPFLAQKMWJSLEAA-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.36
Rot. Bonds8

About 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677014) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677014
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H35N5S/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23)
InChIKeyPFLAQKMWJSLEAA-UHFFFAOYSA-N
XLogP2.36
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.36
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-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677013
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111372304
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111649166
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677014) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is PFLAQKMWJSLEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-5-21-20(22-15-17(2)25-13-11-24(4)12-14-25)23-16-18(3)26-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).