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

C24H34N2O4 — CID 135332325

IUPACmethyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCC3)cc2c1C(=O)OC
InChIInChI=1S/C24H34N2O4/c1-4-19-21(26(5-2)17-8-12-29-13-9-17)15-22-20(23(19)24(27)28-3)14-18(30-22)16-25-10-6-7-11-25/h14-15,17H,4-13,16H2,1-3H3
InChIKeyMCACZVRMNKXSBE-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.38
Rot. Bonds7

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

methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate (PubChem CID 135332325) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate
PubChem CID135332325
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Namemethyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCC3)cc2c1C(=O)OC
InChIInChI=1S/C24H34N2O4/c1-4-19-21(26(5-2)17-8-12-29-13-9-17)15-22-20(23(19)24(27)28-3)14-18(30-22)16-25-10-6-7-11-25/h14-15,17H,4-13,16H2,1-3H3
InChIKeyMCACZVRMNKXSBE-UHFFFAOYSA-N
XLogP4.38
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl 2-(cyclopenten-1-yl)-5-ethyl-6-[ethyl(oxan-4-yl)amino]-1-benzofuran-4-carboxylate
CID 140943047
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
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-[(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
tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate
CID 161344273
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
N-[[4,6-dimethyl-2-(oxomethylidene)-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
CID 176527657
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;hydrochloride
CID 159188054
6-[cyclohexyl(ethyl)amino]-5-ethyl-N-[(2Z,4Z)-5-formamido-3-methoxy-2-methylhexa-2,4-dienyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
CID 146223253

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate (CID 135332325) is methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate is CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCC3)cc2c1C(=O)OC.
What is the InChIKey of methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate?
The InChIKey is MCACZVRMNKXSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-4-19-21(26(5-2)17-8-12-29-13-9-17)15-22-20(23(19)24(27)28-3)14-18(30-22)16-25-10-6-7-11-25/h14-15,17H,4-13,16H2,1-3H3.
What are the key properties of methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate?
methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)-1-benzofuran-4-carboxylate is sourced from PubChem (CID 135332325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).