2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C25H37N5O2 — CID 111977848

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H37N5O2/c1-5-26-24(28-17-22-27-16-21(32-22)25(2,3)4)29-18-23(31)30-13-11-20(12-14-30)15-19-9-7-6-8-10-19/h6-10,16,20H,5,11-15,17-18H2,1-4H3,(H2,26,28,29)
InChIKeyQXSOFOUDGPFGSD-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.51
Rot. Bonds7

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 111977848) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID111977848
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H37N5O2/c1-5-26-24(28-17-22-27-16-21(32-22)25(2,3)4)29-18-23(31)30-13-11-20(12-14-30)15-19-9-7-6-8-10-19/h6-10,16,20H,5,11-15,17-18H2,1-4H3,(H2,26,28,29)
InChIKeyQXSOFOUDGPFGSD-UHFFFAOYSA-N
XLogP3.51
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.51
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
CID 111595083
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111749714
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111977836
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111977729
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111595383
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111594547
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111595547
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 111977848) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is QXSOFOUDGPFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-5-26-24(28-17-22-27-16-21(32-22)25(2,3)4)29-18-23(31)30-13-11-20(12-14-30)15-19-9-7-6-8-10-19/h6-10,16,20H,5,11-15,17-18H2,1-4H3,(H2,26,28,29).
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 439.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111977848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).