[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C23H25BrN2O5 — CID 42967362

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C23H25BrN2O5/c1-2-29-20-11-9-19(10-12-20)26(14-5-13-25)22(27)17-31-23(28)8-4-15-30-21-7-3-6-18(24)16-21/h3,6-7,9-12,16H,2,4-5,8,14-15,17H2,1H3
InChIKeyLDABKERJEQYBKT-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.50
Rot. Bonds12

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 42967362) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID42967362
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C23H25BrN2O5/c1-2-29-20-11-9-19(10-12-20)26(14-5-13-25)22(27)17-31-23(28)8-4-15-30-21-7-3-6-18(24)16-21/h3,6-7,9-12,16H,2,4-5,8,14-15,17H2,1H3
InChIKeyLDABKERJEQYBKT-UHFFFAOYSA-N
XLogP4.50
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 42966013
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316955
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42967329
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 42967362) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCCOc2cccc(Br)c2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is LDABKERJEQYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-2-29-20-11-9-19(10-12-20)26(14-5-13-25)22(27)17-31-23(28)8-4-15-30-21-7-3-6-18(24)16-21/h3,6-7,9-12,16H,2,4-5,8,14-15,17H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 489.37 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 42967362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).