1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C16H30N4O — CID 111820204

IUPAC1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cc(C(CC)CC)no1
InChIInChI=1S/C16H30N4O/c1-4-7-8-9-10-18-16(17)19-12-14-11-15(20-21-14)13(5-2)6-3/h11,13H,4-10,12H2,1-3H3,(H3,17,18,19)
InChIKeyCDUNNQWHAVICMR-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.56
Rot. Bonds10

About 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111820204) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111820204
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1cc(C(CC)CC)no1
InChIInChI=1S/C16H30N4O/c1-4-7-8-9-10-18-16(17)19-12-14-11-15(20-21-14)13(5-2)6-3/h11,13H,4-10,12H2,1-3H3,(H3,17,18,19)
InChIKeyCDUNNQWHAVICMR-UHFFFAOYSA-N
XLogP3.56
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111820141
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
CID 111465268
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111820158
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111820204) is 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCCCCCN/C(N)=N/Cc1cc(C(CC)CC)no1.
What is the InChIKey of 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is CDUNNQWHAVICMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-4-7-8-9-10-18-16(17)19-12-14-11-15(20-21-14)13(5-2)6-3/h11,13H,4-10,12H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 294.44 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111820204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).