[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C25H27NO5 — CID 8010882

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C25H27NO5/c1-2-14-26(15-18-12-13-18)23(27)17-30-25(28)24-21(16-29-19-8-4-3-5-9-19)20-10-6-7-11-22(20)31-24/h3-11,18H,2,12-17H2,1H3
InChIKeyPTSKMQVLOIRNOG-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.82
Rot. Bonds10

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8010882) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8010882
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C25H27NO5/c1-2-14-26(15-18-12-13-18)23(27)17-30-25(28)24-21(16-29-19-8-4-3-5-9-19)20-10-6-7-11-22(20)31-24/h3-11,18H,2,12-17H2,1H3
InChIKeyPTSKMQVLOIRNOG-UHFFFAOYSA-N
XLogP4.82
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 2469247
N-ethyl-N-(oxolan-3-ylmethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 55744913
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7542257
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904011
cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2644868
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
N,N-bis(2-methoxyethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 36840872
N-cyclohexyl-N-methyl-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18287633
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4783374

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 8010882) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is CCCN(CC1CC1)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is PTSKMQVLOIRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-14-26(15-18-12-13-18)23(27)17-30-25(28)24-21(16-29-19-8-4-3-5-9-19)20-10-6-7-11-22(20)31-24/h3-11,18H,2,12-17H2,1H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8010882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).