1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine

C16H29N3O2 — CID 111511216

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
SMILESCCCCCCN/C(=N/CC(C)(O)c1ccco1)NCC
InChIInChI=1S/C16H29N3O2/c1-4-6-7-8-11-18-15(17-5-2)19-13-16(3,20)14-10-9-12-21-14/h9-10,12,20H,4-8,11,13H2,1-3H3,(H2,17,18,19)
InChIKeyXROOJYUBLJBCKM-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.62
Rot. Bonds9

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine (PubChem CID 111511216) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
PubChem CID111511216
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
SMILESCCCCCCN/C(=N/CC(C)(O)c1ccco1)NCC
InChIInChI=1S/C16H29N3O2/c1-4-6-7-8-11-18-15(17-5-2)19-13-16(3,20)14-10-9-12-21-14/h9-10,12,20H,4-8,11,13H2,1-3H3,(H2,17,18,19)
InChIKeyXROOJYUBLJBCKM-UHFFFAOYSA-N
XLogP2.62
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.62
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-propylguanidine
CID 111512874
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
CID 111819960
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111516777
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111519257
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methoxyphenoxy)propyl]guanidine
CID 111672052
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine (CID 111511216) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine is CCCCCCN/C(=N/CC(C)(O)c1ccco1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine?
The InChIKey is XROOJYUBLJBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-6-7-8-11-18-15(17-5-2)19-13-16(3,20)14-10-9-12-21-14/h9-10,12,20H,4-8,11,13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine has a molecular weight of 295.43 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine is sourced from PubChem (CID 111511216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).