ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate

C22H29N3O5 — CID 49229636

IUPACethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C(=O)CN3CCOCC3)CC2)oc2ccccc12
InChIInChI=1S/C22H29N3O5/c1-2-29-22(27)21-17-5-3-4-6-18(17)30-19(21)15-23-7-9-25(10-8-23)20(26)16-24-11-13-28-14-12-24/h3-6H,2,7-16H2,1H3
InChIKeyQJAIEIYRLMPYEU-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.59
Rot. Bonds6

About ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate

ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate (PubChem CID 49229636) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
PubChem CID49229636
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C(=O)CN3CCOCC3)CC2)oc2ccccc12
InChIInChI=1S/C22H29N3O5/c1-2-29-22(27)21-17-5-3-4-6-18(17)30-19(21)15-23-7-9-25(10-8-23)20(26)16-24-11-13-28-14-12-24/h3-6H,2,7-16H2,1H3
InChIKeyQJAIEIYRLMPYEU-UHFFFAOYSA-N
XLogP1.59
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182
ethyl 5-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate;hydrochloride
CID 90484357
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
ethyl 2-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 100903672
ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 95052340
ethyl 2-[(3-acetamidopiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 51100491
ethyl 4-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 18191638
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 43038546
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 55493975
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate (CID 49229636) is ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCN(C(=O)CN3CCOCC3)CC2)oc2ccccc12.
What is the InChIKey of ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The InChIKey is QJAIEIYRLMPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-2-29-22(27)21-17-5-3-4-6-18(17)30-19(21)15-23-7-9-25(10-8-23)20(26)16-24-11-13-28-14-12-24/h3-6H,2,7-16H2,1H3.
What are the key properties of ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate?
ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 49229636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).