[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C24H21N3O5 — CID 30423465

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C24H21N3O5/c25-12-6-14-27(15-7-13-26)22(28)17-31-24(29)23-20(16-30-18-8-2-1-3-9-18)19-10-4-5-11-21(19)32-23/h1-5,8-11H,6-7,14-17H2
InChIKeySSLZFALFGANGKI-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.82
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 30423465) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID30423465
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C24H21N3O5/c25-12-6-14-27(15-7-13-26)22(28)17-31-24(29)23-20(16-30-18-8-2-1-3-9-18)19-10-4-5-11-21(19)32-23/h1-5,8-11H,6-7,14-17H2
InChIKeySSLZFALFGANGKI-UHFFFAOYSA-N
XLogP3.82
TPSA116.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2644868
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8010882
(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904042
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[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
[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
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4783374
N,N-bis(2-cyanoethyl)-2-(2-phenoxyethoxy)acetamide
CID 51095519
(5-methoxycarbonylfuran-2-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903992
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 30423465) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is SSLZFALFGANGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c25-12-6-14-27(15-7-13-26)22(28)17-31-24(29)23-20(16-30-18-8-2-1-3-9-18)19-10-4-5-11-21(19)32-23/h1-5,8-11H,6-7,14-17H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 30423465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).