dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride

C21H28Cl2N2O6 — CID 17333473

IUPACdimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCN3CCOCC3)o2)c1.Cl.Cl
InChIInChI=1S/C21H26N2O6.2ClH/c1-26-20(24)16-11-15(12-17(13-16)21(25)27-2)19-4-3-18(29-19)14-22-5-6-23-7-9-28-10-8-23;;/h3-4,11-13,22H,5-10,14H2,1-2H3;2*1H
InChIKeyKPRYGMSSKNFZCZ-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.79
Rot. Bonds8

About dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride

dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride (PubChem CID 17333473) has the molecular formula C21H28Cl2N2O6 and a molecular weight of 475.37 g/mol. Its IUPAC name is dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namedimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
PubChem CID17333473
Molecular FormulaC21H28Cl2N2O6
Molecular Weight475.37 g/mol
Exact Mass474.13
IUPAC Namedimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCN3CCOCC3)o2)c1.Cl.Cl
InChIInChI=1S/C21H26N2O6.2ClH/c1-26-20(24)16-11-15(12-17(13-16)21(25)27-2)19-4-3-18(29-19)14-22-5-6-23-7-9-28-10-8-23;;/h3-4,11-13,22H,5-10,14H2,1-2H3;2*1H
InChIKeyKPRYGMSSKNFZCZ-UHFFFAOYSA-N
XLogP2.79
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride with MolForge

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Related Compounds

1-[4-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]phenyl]ethanol;dihydrochloride
CID 17333534
(1S)-1-[4-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]phenyl]ethanol
CID 8639329
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine
CID 4723728
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
3-morpholin-4-yl-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine;dihydrochloride
CID 6456966
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6471769
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6473098
methyl 3-hydroxy-5-(2-morpholin-4-ylethylamino)benzoate
CID 163959263
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride?
The IUPAC name of dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride (CID 17333473) is dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride.
What is the SMILES notation for dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride?
The canonical SMILES for dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCN3CCOCC3)o2)c1.Cl.Cl.
What is the InChIKey of dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride?
The InChIKey is KPRYGMSSKNFZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6.2ClH/c1-26-20(24)16-11-15(12-17(13-16)21(25)27-2)19-4-3-18(29-19)14-22-5-6-23-7-9-28-10-8-23;;/h3-4,11-13,22H,5-10,14H2,1-2H3;2*1H.
What are the key properties of dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride?
dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride has a molecular weight of 475.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride is sourced from PubChem (CID 17333473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).