2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

C22H29N5OS — CID 111373793

IUPAC2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H29N5OS/c1-23-22(24-12-17-29-20-10-6-3-7-11-20)25-18-21(28)27-15-13-26(14-16-27)19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H2,23,24,25)
InChIKeyCYCHIVJEWXZASI-UHFFFAOYSA-N
MW411.58 g/mol
LogP2.29
Rot. Bonds7

About 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373793) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373793
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H29N5OS/c1-23-22(24-12-17-29-20-10-6-3-7-11-20)25-18-21(28)27-15-13-26(14-16-27)19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H2,23,24,25)
InChIKeyCYCHIVJEWXZASI-UHFFFAOYSA-N
XLogP2.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111393285
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373672
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111373793) is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)NCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is CYCHIVJEWXZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-23-22(24-12-17-29-20-10-6-3-7-11-20)25-18-21(28)27-15-13-26(14-16-27)19-8-4-2-5-9-19/h2-11H,12-18H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 411.58 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).