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

C18H27N3O3 — CID 111516777

IUPAC1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
SMILESCCCCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccco1
InChIInChI=1S/C18H27N3O3/c1-3-4-10-19-17(20-11-9-15-7-5-12-23-15)21-14-18(2,22)16-8-6-13-24-16/h5-8,12-13,22H,3-4,9-11,14H2,1-2H3,(H2,19,20,21)
InChIKeyZAKVSNIJPYLSMW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.66
Rot. Bonds9

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

1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111516777) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
PubChem CID111516777
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
SMILESCCCCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccco1
InChIInChI=1S/C18H27N3O3/c1-3-4-10-19-17(20-11-9-15-7-5-12-23-15)21-14-18(2,22)16-8-6-13-24-16/h5-8,12-13,22H,3-4,9-11,14H2,1-2H3,(H2,19,20,21)
InChIKeyZAKVSNIJPYLSMW-UHFFFAOYSA-N
XLogP2.66
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111663244
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-octylguanidine
CID 111819960
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111672550
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111516777) is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCCCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccco1.
What is the InChIKey of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The InChIKey is ZAKVSNIJPYLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-4-10-19-17(20-11-9-15-7-5-12-23-15)21-14-18(2,22)16-8-6-13-24-16/h5-8,12-13,22H,3-4,9-11,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 333.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111516777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).