1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide

C21H32IN3O2 — CID 110052397

IUPAC1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CCCCCCO)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H31N3O2.HI/c1-18(19-10-5-4-6-11-19)24-21(22-14-7-2-3-8-16-25)23-15-13-20-12-9-17-26-20;/h4-6,9-12,17-18,25H,2-3,7-8,13-16H2,1H3,(H2,22,23,24);1H
InChIKeyHRGXXRANTWBKTR-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.29
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110052397) has the molecular formula C21H32IN3O2 and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110052397
Molecular FormulaC21H32IN3O2
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CCCCCCO)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H31N3O2.HI/c1-18(19-10-5-4-6-11-19)24-21(22-14-7-2-3-8-16-25)23-15-13-20-12-9-17-26-20;/h4-6,9-12,17-18,25H,2-3,7-8,13-16H2,1H3,(H2,22,23,24);1H
InChIKeyHRGXXRANTWBKTR-UHFFFAOYSA-N
XLogP4.29
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 110058907
1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110058527
tert-butyl N-[2-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111753884
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111541202
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide (CID 110052397) is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide is CC(N/C(=N/CCCCCCO)NCCc1ccco1)c1ccccc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is HRGXXRANTWBKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.HI/c1-18(19-10-5-4-6-11-19)24-21(22-14-7-2-3-8-16-25)23-15-13-20-12-9-17-26-20;/h4-6,9-12,17-18,25H,2-3,7-8,13-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110052397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).