1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H31N7O — CID 111675050

IUPAC1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C19H31N7O/c1-4-14(5-2)16-11-15(27-25-16)12-21-19(20-6-3)22-13-18-24-23-17-9-7-8-10-26(17)18/h11,14H,4-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyUNXBESLYRLLJGT-UHFFFAOYSA-N
MW373.51 g/mol
LogP2.76
Rot. Bonds8

About 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111675050) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111675050
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C19H31N7O/c1-4-14(5-2)16-11-15(27-25-16)12-21-19(20-6-3)22-13-18-24-23-17-9-7-8-10-26(17)18/h11,14H,4-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyUNXBESLYRLLJGT-UHFFFAOYSA-N
XLogP2.76
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258528
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469
1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111901342
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111636311
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513742
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111636310
1-ethyl-3-(oxolan-2-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111136483
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111675050) is 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is UNXBESLYRLLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O/c1-4-14(5-2)16-11-15(27-25-16)12-21-19(20-6-3)22-13-18-24-23-17-9-7-8-10-26(17)18/h11,14H,4-10,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 373.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111675050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).