dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate

C21H20N2O5 — CID 4724929

IUPACdimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCc3ccncc3)o2)c1
InChIInChI=1S/C21H20N2O5/c1-26-20(24)16-9-15(10-17(11-16)21(25)27-2)19-4-3-18(28-19)13-23-12-14-5-7-22-8-6-14/h3-11,23H,12-13H2,1-2H3
InChIKeyMAJJSINZEOPZTJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.20
Rot. Bonds7

About dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 4724929) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID4724929
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namedimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCc3ccncc3)o2)c1
InChIInChI=1S/C21H20N2O5/c1-26-20(24)16-9-15(10-17(11-16)21(25)27-2)19-4-3-18(28-19)13-23-12-14-5-7-22-8-6-14/h3-11,23H,12-13H2,1-2H3
InChIKeyMAJJSINZEOPZTJ-UHFFFAOYSA-N
XLogP3.20
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332139
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
CID 17333473
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
CID 960529
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332089
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332192
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 4724929) is dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCc3ccncc3)o2)c1.
What is the InChIKey of dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is MAJJSINZEOPZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-20(24)16-9-15(10-17(11-16)21(25)27-2)19-4-3-18(28-19)13-23-12-14-5-7-22-8-6-14/h3-11,23H,12-13H2,1-2H3.
What are the key properties of dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4724929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).