[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C20H19N3O5 — CID 2628403

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O5/c1-14-4-8-17(9-5-14)22(11-3-10-21)19(24)13-28-20(25)16-7-6-15(2)18(12-16)23(26)27/h4-9,12H,3,11,13H2,1-2H3
InChIKeyRRBOIYIJUVPSTB-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.32
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2628403) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID2628403
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O5/c1-14-4-8-17(9-5-14)22(11-3-10-21)19(24)13-28-20(25)16-7-6-15(2)18(12-16)23(26)27/h4-9,12H,3,11,13H2,1-2H3
InChIKeyRRBOIYIJUVPSTB-UHFFFAOYSA-N
XLogP3.32
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-cyanobenzoate
CID 2627241
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571995
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210909
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 2628403) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is RRBOIYIJUVPSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-14-4-8-17(9-5-14)22(11-3-10-21)19(24)13-28-20(25)16-7-6-15(2)18(12-16)23(26)27/h4-9,12H,3,11,13H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 3.32, 7 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-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).