2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine

C16H29N3O2 — CID 111819960

IUPAC2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(C)(O)c1ccco1
InChIInChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-11-18-15(17)19-13-16(2,20)14-10-9-12-21-14/h9-10,12,20H,3-8,11,13H2,1-2H3,(H3,17,18,19)
InChIKeyNOECMBKWTIDZLF-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.75
Rot. Bonds10

About 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine

2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine (PubChem CID 111819960) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
PubChem CID111819960
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/CC(C)(O)c1ccco1
InChIInChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-11-18-15(17)19-13-16(2,20)14-10-9-12-21-14/h9-10,12,20H,3-8,11,13H2,1-2H3,(H3,17,18,19)
InChIKeyNOECMBKWTIDZLF-UHFFFAOYSA-N
XLogP2.75
TPSA83.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 110061981
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111672065
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111516777
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 111823786
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
1-butyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine?
The IUPAC name of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine (CID 111819960) is 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine.
What is the SMILES notation for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine?
The canonical SMILES for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/CC(C)(O)c1ccco1.
What is the InChIKey of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine?
The InChIKey is NOECMBKWTIDZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-11-18-15(17)19-13-16(2,20)14-10-9-12-21-14/h9-10,12,20H,3-8,11,13H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine?
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine has a molecular weight of 295.43 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine is sourced from PubChem (CID 111819960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).