ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate

C14H23N3O3 — CID 80506842

IUPACethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(C)CC1CN
InChIInChI=1S/C14H23N3O3/c1-3-19-14(18)12-4-7-20-13(12)10-17-6-5-16(2)9-11(17)8-15/h4,7,11H,3,5-6,8-10,15H2,1-2H3
InChIKeyVUGNHTHZYQWVFU-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.53
Rot. Bonds5

About ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate

ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 80506842) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID80506842
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(C)CC1CN
InChIInChI=1S/C14H23N3O3/c1-3-19-14(18)12-4-7-20-13(12)10-17-6-5-16(2)9-11(17)8-15/h4,7,11H,3,5-6,8-10,15H2,1-2H3
InChIKeyVUGNHTHZYQWVFU-UHFFFAOYSA-N
XLogP0.53
TPSA71.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]furan-3-carboxylate
CID 103352925
ethyl 2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 62737323
ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate
CID 116637436
ethyl 2-[(3-hydroxypiperidin-1-yl)methyl]furan-3-carboxylate
CID 51072760
ethyl 2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 55167904
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
ethyl 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetate
CID 80507351
[1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504615
methyl 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 55030851
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
CID 66242754
ethyl 2-[(2,2-dimethylpiperazin-1-yl)methyl]furan-3-carboxylate
CID 65461769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate (CID 80506842) is ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CCN(C)CC1CN.
What is the InChIKey of ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is VUGNHTHZYQWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-19-14(18)12-4-7-20-13(12)10-17-6-5-16(2)9-11(17)8-15/h4,7,11H,3,5-6,8-10,15H2,1-2H3.
What are the key properties of ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate?
ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 80506842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).