methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate

C14H24N2O3 — CID 103244793

IUPACmethyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCCN(C)C)o1
InChIInChI=1S/C14H24N2O3/c1-11(15-9-5-6-10-16(2)3)12-7-8-13(19-12)14(17)18-4/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyWCEQKORAYUZNCZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.06
Rot. Bonds8

About methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate (PubChem CID 103244793) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
PubChem CID103244793
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCCN(C)C)o1
InChIInChI=1S/C14H24N2O3/c1-11(15-9-5-6-10-16(2)3)12-7-8-13(19-12)14(17)18-4/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyWCEQKORAYUZNCZ-UHFFFAOYSA-N
XLogP2.06
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.06
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-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
CID 103245031
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-[(1-methoxycyclobutyl)methylamino]ethyl]furan-2-carboxylate
CID 114120002

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate (CID 103244793) is methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCCCCN(C)C)o1.
What is the InChIKey of methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate?
The InChIKey is WCEQKORAYUZNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(15-9-5-6-10-16(2)3)12-7-8-13(19-12)14(17)18-4/h7-8,11,15H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 103244793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).