1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine

C22H29N5O — CID 111674810

IUPAC1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C22H29N5O/c1-4-16(5-2)20-13-19(28-27-20)15-26-22(23-6-3)25-14-18-10-7-9-17-11-8-12-24-21(17)18/h7-13,16H,4-6,14-15H2,1-3H3,(H2,23,25,26)
InChIKeyPPXRDLXEJVBZGM-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.38
Rot. Bonds8

About 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine

1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine (PubChem CID 111674810) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine
PubChem CID111674810
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C22H29N5O/c1-4-16(5-2)20-13-19(28-27-20)15-26-22(23-6-3)25-14-18-10-7-9-17-11-8-12-24-21(17)18/h7-13,16H,4-6,14-15H2,1-3H3,(H2,23,25,26)
InChIKeyPPXRDLXEJVBZGM-UHFFFAOYSA-N
XLogP4.38
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.38
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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Launch Full Analysis

Related Compounds

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676143
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
1-ethyl-3-(2-ethylbutyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111891520
1-ethyl-3-[(2-fluorophenyl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111266314
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111676583
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111676566
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675641
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111676380
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine (CID 111674810) is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine is CCN/C(=N\Cc1cccc2cccnc12)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine?
The InChIKey is PPXRDLXEJVBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-4-16(5-2)20-13-19(28-27-20)15-26-22(23-6-3)25-14-18-10-7-9-17-11-8-12-24-21(17)18/h7-13,16H,4-6,14-15H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine?
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine has a molecular weight of 379.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine is sourced from PubChem (CID 111674810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).