1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C24H36N6O2 — CID 111674812

IUPAC1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C24H36N6O2/c1-4-19(5-2)22-16-21(32-28-22)17-26-24(25-6-3)27-18-23(31)30-14-12-29(13-15-30)20-10-8-7-9-11-20/h7-11,16,19H,4-6,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyVSGGOTCPOVDIIB-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.98
Rot. Bonds9

About 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111674812) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111674812
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C24H36N6O2/c1-4-19(5-2)22-16-21(32-28-22)17-26-24(25-6-3)27-18-23(31)30-14-12-29(13-15-30)20-10-8-7-9-11-20/h7-11,16,19H,4-6,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyVSGGOTCPOVDIIB-UHFFFAOYSA-N
XLogP2.98
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.98
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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676329
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675067
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111535060
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111523938
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523937
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111676368

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111674812) is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is VSGGOTCPOVDIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-4-19(5-2)22-16-21(32-28-22)17-26-24(25-6-3)27-18-23(31)30-14-12-29(13-15-30)20-10-8-7-9-11-20/h7-11,16,19H,4-6,12-15,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 440.59 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111674812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).