methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate

C15H25N3O3 — CID 43231909

IUPACmethyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCN2CCN(C)CC2)o1
InChIInChI=1S/C15H25N3O3/c1-17-8-10-18(11-9-17)7-3-6-16-12-13-4-5-14(21-13)15(19)20-2/h4-5,16H,3,6-12H2,1-2H3
InChIKeyBKKLEKSXBMALRI-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.79
Rot. Bonds7

About methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate

methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate (PubChem CID 43231909) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
PubChem CID43231909
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCN2CCN(C)CC2)o1
InChIInChI=1S/C15H25N3O3/c1-17-8-10-18(11-9-17)7-3-6-16-12-13-4-5-14(21-13)15(19)20-2/h4-5,16H,3,6-12H2,1-2H3
InChIKeyBKKLEKSXBMALRI-UHFFFAOYSA-N
XLogP0.79
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
CID 115907598
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[[4-(2-methoxyethoxy)butylamino]methyl]furan-2-carboxylate
CID 115905245
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
CID 103923630
methyl 5-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylate
CID 103920409
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641
methyl 5-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylate
CID 62994593
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate (CID 43231909) is methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCCCN2CCN(C)CC2)o1.
What is the InChIKey of methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate?
The InChIKey is BKKLEKSXBMALRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-17-8-10-18(11-9-17)7-3-6-16-12-13-4-5-14(21-13)15(19)20-2/h4-5,16H,3,6-12H2,1-2H3.
What are the key properties of methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate?
methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 43231909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).