ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate

C23H33N3O4 — CID 9131219

IUPACethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H33N3O4/c1-5-29-22(28)21-18(17-9-6-7-10-19(17)30-21)15-25-11-8-12-26(14-13-25)16-20(27)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,27)
InChIKeyQKTHPUCPWBOTNJ-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.03
Rot. Bonds6

About ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 9131219) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID9131219
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nameethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H33N3O4/c1-5-29-22(28)21-18(17-9-6-7-10-19(17)30-21)15-25-11-8-12-26(14-13-25)16-20(27)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,27)
InChIKeyQKTHPUCPWBOTNJ-UHFFFAOYSA-N
XLogP3.03
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55849937
ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 2-[[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9423245
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 30123421
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate (CID 9131219) is ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is QKTHPUCPWBOTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-5-29-22(28)21-18(17-9-6-7-10-19(17)30-21)15-25-11-8-12-26(14-13-25)16-20(27)24-23(2,3)4/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,24,27).
What are the key properties of ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9131219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).