1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C16H28N6O2 — CID 109430843

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H28N6O2/c1-12-13(2)24-15(20-12)11-19-16(17-4)18-5-6-21-7-9-22(10-8-21)14(3)23/h5-11H2,1-4H3,(H2,17,18,19)
InChIKeyKCYBOJIVZKODOL-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.12
Rot. Bonds5

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109430843) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109430843
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H28N6O2/c1-12-13(2)24-15(20-12)11-19-16(17-4)18-5-6-21-7-9-22(10-8-21)14(3)23/h5-11H2,1-4H3,(H2,17,18,19)
InChIKeyKCYBOJIVZKODOL-UHFFFAOYSA-N
XLogP0.12
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 109431329
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429611
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 109430833
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430311
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109430217
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109432182
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 109428343
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111559114
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109428450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109430843) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is KCYBOJIVZKODOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-12-13(2)24-15(20-12)11-19-16(17-4)18-5-6-21-7-9-22(10-8-21)14(3)23/h5-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 336.44 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109430843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).