methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate

C12H18N2O4 — CID 104586143

IUPACmethyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC(=O)N(C)C)c1
InChIInChI=1S/C12H18N2O4/c1-14(2)11(15)4-5-13-7-10-6-9(8-18-10)12(16)17-3/h6,8,13H,4-5,7H2,1-3H3
InChIKeySNGAWEDIRRTTJO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds6

About methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate

methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate (PubChem CID 104586143) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
PubChem CID104586143
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC(=O)N(C)C)c1
InChIInChI=1S/C12H18N2O4/c1-14(2)11(15)4-5-13-7-10-6-9(8-18-10)12(16)17-3/h6,8,13H,4-5,7H2,1-3H3
InChIKeySNGAWEDIRRTTJO-UHFFFAOYSA-N
XLogP0.63
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]furan-3-carboxylate
CID 104586166
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
CID 104585949
methyl 5-[[[3-(cyclopropylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586101
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
CID 104586125
methyl 5-[[2-(ethylsulfamoyl)ethylamino]methyl]furan-3-carboxylate
CID 104586193
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate (CID 104586143) is methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCCC(=O)N(C)C)c1.
What is the InChIKey of methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate?
The InChIKey is SNGAWEDIRRTTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-14(2)11(15)4-5-13-7-10-6-9(8-18-10)12(16)17-3/h6,8,13H,4-5,7H2,1-3H3.
What are the key properties of methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate?
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).