methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate

C16H26N2O3 — CID 60752171

IUPACmethyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCN2CCCCCC2)oc1C
InChIInChI=1S/C16H26N2O3/c1-13-15(16(19)20-2)11-14(21-13)12-17-7-10-18-8-5-3-4-6-9-18/h11,17H,3-10,12H2,1-2H3
InChIKeyYUZSBPGWQLBKSJ-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.34
Rot. Bonds6

About methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 60752171) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID60752171
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Namemethyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCN2CCCCCC2)oc1C
InChIInChI=1S/C16H26N2O3/c1-13-15(16(19)20-2)11-14(21-13)12-17-7-10-18-8-5-3-4-6-9-18/h11,17H,3-10,12H2,1-2H3
InChIKeyYUZSBPGWQLBKSJ-UHFFFAOYSA-N
XLogP2.34
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 2-methyl-5-[(2-pyridin-4-ylethylamino)methyl]furan-3-carboxylate
CID 60902691
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923948
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 5-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119731037
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 64929855
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate (CID 60752171) is methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNCCN2CCCCCC2)oc1C.
What is the InChIKey of methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YUZSBPGWQLBKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-13-15(16(19)20-2)11-14(21-13)12-17-7-10-18-8-5-3-4-6-9-18/h11,17H,3-10,12H2,1-2H3.
What are the key properties of methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 60752171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).