1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C18H31N5OS — CID 111581760

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCC(C)(C)c1cccs1
InChIInChI=1S/C18H31N5OS/c1-15(24)23-11-9-22(10-12-23)8-7-20-17(19-4)21-14-18(2,3)16-6-5-13-25-16/h5-6,13H,7-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyCMEJHLMEGXYDRH-UHFFFAOYSA-N
MW365.55 g/mol
LogP1.35
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111581760) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111581760
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCC(C)(C)c1cccs1
InChIInChI=1S/C18H31N5OS/c1-15(24)23-11-9-22(10-12-23)8-7-20-17(19-4)21-14-18(2,3)16-6-5-13-25-16/h5-6,13H,7-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyCMEJHLMEGXYDRH-UHFFFAOYSA-N
XLogP1.35
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 51.35
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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109464984
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655
3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111581327
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582660
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581595
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111581760) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCC(C)(C)c1cccs1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is CMEJHLMEGXYDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-15(24)23-11-9-22(10-12-23)8-7-20-17(19-4)21-14-18(2,3)16-6-5-13-25-16/h5-6,13H,7-12,14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 365.55 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111581760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).