2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C22H31IN4O3 — CID 110058549

IUPAC2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I
InChIInChI=1S/C22H30N4O3.HI/c1-2-3-9-23-22(24-10-8-17-5-4-13-29-17)25-11-12-26-20(27)18-15-6-7-16(14-15)19(18)21(26)28;/h4-7,13,15-16,18-19H,2-3,8-12,14H2,1H3,(H2,23,24,25);1H
InChIKeyVYRZCQCWUORZNV-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.58
Rot. Bonds9

About 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110058549) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110058549
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I
InChIInChI=1S/C22H30N4O3.HI/c1-2-3-9-23-22(24-10-8-17-5-4-13-29-17)25-11-12-26-20(27)18-15-6-7-16(14-15)19(18)21(26)28;/h4-7,13,15-16,18-19H,2-3,8-12,14H2,1H3,(H2,23,24,25);1H
InChIKeyVYRZCQCWUORZNV-UHFFFAOYSA-N
XLogP2.58
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110058557
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146828
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146829
1-butyl-3-[2-(furan-2-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111356517
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
2-[[butylamino-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045218
2-butyl-1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051545
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111354823
2-butyl-1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110056439
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110058549) is 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCCc1ccco1)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.I.
What is the InChIKey of 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VYRZCQCWUORZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-2-3-9-23-22(24-10-8-17-5-4-13-29-17)25-11-12-26-20(27)18-15-6-7-16(14-15)19(18)21(26)28;/h4-7,13,15-16,18-19H,2-3,8-12,14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110058549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).