ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate

C16H20N2O3 — CID 80702284

IUPACethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1coc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-2-20-16(19)14-9-17-7-8-18(14)10-12-11-21-15-6-4-3-5-13(12)15/h3-6,11,14,17H,2,7-10H2,1H3
InChIKeyGJYMNORYCHTXSK-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.77
Rot. Bonds4

About ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate

ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate (PubChem CID 80702284) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
PubChem CID80702284
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1coc2ccccc12
InChIInChI=1S/C16H20N2O3/c1-2-20-16(19)14-9-17-7-8-18(14)10-12-11-21-15-6-4-3-5-13(12)15/h3-6,11,14,17H,2,7-10H2,1H3
InChIKeyGJYMNORYCHTXSK-UHFFFAOYSA-N
XLogP1.77
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridine
CID 12499516
(+/-)-threo-N-(3-Methylfuran)methylphenidate
CID 52942853
(+/-)-threo-N-(2-Methylfuran)methylphenidate
CID 52947085
(2S,3S)-N-[[5-(furan-3-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 11793012
N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 18161373
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453
3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamide
CID 832343
3-methyl-N-[1-(piperidin-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
CID 2970485
4-Methyl-1,2,3,4-tetrahydro-benzofuro[3,2-c]pyridine
CID 4127040
N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 16196339
2-[4-(1-Benzofuran-2-ylmethyl)-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol
CID 23723735
Methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 24791129

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate (CID 80702284) is ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1coc2ccccc12.
What is the InChIKey of ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate?
The InChIKey is GJYMNORYCHTXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-20-16(19)14-9-17-7-8-18(14)10-12-11-21-15-6-4-3-5-13(12)15/h3-6,11,14,17H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate?
ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 80702284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).