1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride

C18H31Cl3N6O — CID 67886873

IUPAC1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride
SMILESCCCCCCCC/N=C(\N)Nc1nc(-c2cccc(CN)n2)co1.Cl.Cl.Cl
InChIInChI=1S/C18H28N6O.3ClH/c1-2-3-4-5-6-7-11-21-17(20)24-18-23-16(13-25-18)15-10-8-9-14(12-19)22-15;;;/h8-10,13H,2-7,11-12,19H2,1H3,(H3,20,21,23,24);3*1H
InChIKeyIUHXGZBFSRGTCS-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.55
Rot. Bonds10

About 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride

1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride (PubChem CID 67886873) has the molecular formula C18H31Cl3N6O and a molecular weight of 453.85 g/mol. Its IUPAC name is 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride.

Molecular Properties

Compound Name1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride
PubChem CID67886873
Molecular FormulaC18H31Cl3N6O
Molecular Weight453.85 g/mol
Exact Mass452.16
IUPAC Name1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride
SMILESCCCCCCCC/N=C(\N)Nc1nc(-c2cccc(CN)n2)co1.Cl.Cl.Cl
InChIInChI=1S/C18H28N6O.3ClH/c1-2-3-4-5-6-7-11-21-17(20)24-18-23-16(13-25-18)15-10-8-9-14(12-19)22-15;;;/h8-10,13H,2-7,11-12,19H2,1H3,(H3,20,21,23,24);3*1H
InChIKeyIUHXGZBFSRGTCS-UHFFFAOYSA-N
XLogP4.55
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6-[2-[(N'-heptylcarbamimidoyl)amino]-1,3-oxazol-4-yl]-2-pyridinyl]methylurea
CID 67889016
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
2-dodecyl-1-phenylguanidine
CID 101076594
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
CID 71451715
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
(1E)-1-[amino-(naphthalen-1-ylamino)methylidene]-2-octylguanidine
CID 87675525
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-octylguanidine;hydroiodide
CID 111040147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride?
The IUPAC name of 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride (CID 67886873) is 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride.
What is the SMILES notation for 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride?
The canonical SMILES for 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride is CCCCCCCC/N=C(\N)Nc1nc(-c2cccc(CN)n2)co1.Cl.Cl.Cl.
What is the InChIKey of 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride?
The InChIKey is IUHXGZBFSRGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.3ClH/c1-2-3-4-5-6-7-11-21-17(20)24-18-23-16(13-25-18)15-10-8-9-14(12-19)22-15;;;/h8-10,13H,2-7,11-12,19H2,1H3,(H3,20,21,23,24);3*1H.
What are the key properties of 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride?
1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride has a molecular weight of 453.85 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(aminomethyl)-2-pyridinyl]-1,3-oxazol-2-yl]-2-octylguanidine;trihydrochloride is sourced from PubChem (CID 67886873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).