ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate

C22H26N4O4 — CID 135029761

IUPACethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1
InChIInChI=1S/C22H26N4O4/c1-3-29-21(27)15-7-9-19(23)17(13-15)18-14-16(22(28)30-4-2)8-10-20(18)24-25-26-11-5-6-12-26/h7-10,13-14H,3-6,11-12,23H2,1-2H3/b25-24+
InChIKeyJGGQLMNFWAMCFY-OCOZRVBESA-N
MW410.47 g/mol
LogP4.38
Rot. Bonds7

About ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate

ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate (PubChem CID 135029761) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
PubChem CID135029761
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1
InChIInChI=1S/C22H26N4O4/c1-3-29-21(27)15-7-9-19(23)17(13-15)18-14-16(22(28)30-4-2)8-10-20(18)24-25-26-11-5-6-12-26/h7-10,13-14H,3-6,11-12,23H2,1-2H3/b25-24+
InChIKeyJGGQLMNFWAMCFY-OCOZRVBESA-N
XLogP4.38
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583787
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 71485478
ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23584165
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 102231942
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate?
The IUPAC name of ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate (CID 135029761) is ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate is CCOC(=O)c1ccc(N)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1.
What is the InChIKey of ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate?
The InChIKey is JGGQLMNFWAMCFY-OCOZRVBESA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-29-21(27)15-7-9-19(23)17(13-15)18-14-16(22(28)30-4-2)8-10-20(18)24-25-26-11-5-6-12-26/h7-10,13-14H,3-6,11-12,23H2,1-2H3/b25-24+.
What are the key properties of ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate?
ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate is sourced from PubChem (CID 135029761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).