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

C19H25N5OS — CID 111940523

IUPAC2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccsc1
InChIInChI=1S/C19H25N5OS/c1-20-19(21-13-16-7-12-26-15-16)22-14-18(25)24-10-8-23(9-11-24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyPFCNWUSXEDVIPF-UHFFFAOYSA-N
MW371.51 g/mol
LogP1.76
Rot. Bonds5

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

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940523) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940523
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccsc1
InChIInChI=1S/C19H25N5OS/c1-20-19(21-13-16-7-12-26-15-16)22-14-18(25)24-10-8-23(9-11-24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3,(H2,20,21,22)
InChIKeyPFCNWUSXEDVIPF-UHFFFAOYSA-N
XLogP1.76
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.76
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-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111875949
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
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
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172217
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373793
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111878230
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111940523) is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCC(=O)N1CCN(c2ccccc2)CC1)NCc1ccsc1.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is PFCNWUSXEDVIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-20-19(21-13-16-7-12-26-15-16)22-14-18(25)24-10-8-23(9-11-24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 371.51 g/mol, XLogP of 1.76, 5 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-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).