methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide

C21H28IN3O3 — CID 111841345

IUPACmethyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CCCC2)cc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-26-20(25)17-10-8-16(9-11-17)15-23-21(24-18-5-2-3-6-18)22-13-12-19-7-4-14-27-19;/h4,7-11,14,18H,2-3,5-6,12-13,15H2,1H3,(H2,22,23,24);1H
InChIKeyYANQFNGMOGXZKZ-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111841345) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111841345
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Namemethyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CCCC2)cc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-26-20(25)17-10-8-16(9-11-17)15-23-21(24-18-5-2-3-6-18)22-13-12-19-7-4-14-27-19;/h4,7-11,14,18H,2-3,5-6,12-13,15H2,1H3,(H2,22,23,24);1H
InChIKeyYANQFNGMOGXZKZ-UHFFFAOYSA-N
XLogP3.90
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111860552
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110052482
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494009
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060291
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110060095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide (CID 111841345) is methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide is COC(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CCCC2)cc1.I.
What is the InChIKey of methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is YANQFNGMOGXZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-26-20(25)17-10-8-16(9-11-17)15-23-21(24-18-5-2-3-6-18)22-13-12-19-7-4-14-27-19;/h4,7-11,14,18H,2-3,5-6,12-13,15H2,1H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).