methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate

C24H31NO4 — CID 140943047

IUPACmethyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(C3=CCCC3)cc2c1C(=O)OC
InChIInChI=1S/C24H31NO4/c1-4-18-20(25(5-2)17-10-12-28-13-11-17)15-22-19(23(18)24(26)27-3)14-21(29-22)16-8-6-7-9-16/h8,14-15,17H,4-7,9-13H2,1-3H3
InChIKeyCAKSPDBQRNQRLO-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.35
Rot. Bonds6

About methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate

methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate (PubChem CID 140943047) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate
PubChem CID140943047
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(C3=CCCC3)cc2c1C(=O)OC
InChIInChI=1S/C24H31NO4/c1-4-18-20(25(5-2)17-10-12-28-13-11-17)15-22-19(23(18)24(26)27-3)14-21(29-22)16-8-6-7-9-16/h8,14-15,17H,4-7,9-13H2,1-3H3
InChIKeyCAKSPDBQRNQRLO-UHFFFAOYSA-N
XLogP5.35
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate
CID 135332325
tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate
CID 161344273
5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
CID 135332288
5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxamide
CID 155903346
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-formyl-1-benzofuran-4-carboxylate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride
CID 158352847
2-[(4,4-difluoropiperidin-1-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide
CID 135332345
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide;5-ethyl-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[ethyl(oxan-4-yl)amino]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide;6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-5-methyl-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide
CID 158498361
5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxamide
CID 176527652
2-cyclopropyl-6-[cyclopropylmethyl(oxan-4-yl)amino]-5-ethyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide
CID 135332309
3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 155083942
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]methyl]piperazine-1-carboxylate;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxylic acid;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperazin-1-ylmethyl)-1-benzofuran-4-carboxylate;hydrochloride
CID 161316256
3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 146223186

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate (CID 140943047) is methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate is CCc1c(N(CC)C2CCOCC2)cc2oc(C3=CCCC3)cc2c1C(=O)OC.
What is the InChIKey of methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate?
The InChIKey is CAKSPDBQRNQRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-18-20(25(5-2)17-10-12-28-13-11-17)15-22-19(23(18)24(26)27-3)14-21(29-22)16-8-6-7-9-16/h8,14-15,17H,4-7,9-13H2,1-3H3.
What are the key properties of methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate?
methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate is sourced from PubChem (CID 140943047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).