1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H25IN4O — CID 111494059

IUPAC1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/Cc1ccccn1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-17(18-8-3-2-4-9-18)25-21(23-14-12-20-11-7-15-26-20)24-16-19-10-5-6-13-22-19;/h2-11,13,15,17H,12,14,16H2,1H3,(H2,23,24,25);1H
InChIKeyFVPJEJHSFJECCL-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.33
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111494059) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111494059
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/Cc1ccccn1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H24N4O.HI/c1-17(18-8-3-2-4-9-18)25-21(23-14-12-20-11-7-15-26-20)24-16-19-10-5-6-13-22-19;/h2-11,13,15,17H,12,14,16H2,1H3,(H2,23,24,25);1H
InChIKeyFVPJEJHSFJECCL-UHFFFAOYSA-N
XLogP4.33
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]-3-(2-phenylsulfanylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111493954
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494009
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494052
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
2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110051696
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110053132
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111494059) is 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CC(N/C(=N/Cc1ccccn1)NCCc1ccco1)c1ccccc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FVPJEJHSFJECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-17(18-8-3-2-4-9-18)25-21(23-14-12-20-11-7-15-26-20)24-16-19-10-5-6-13-22-19;/h2-11,13,15,17H,12,14,16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111494059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).