[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C24H23N3O5 — CID 2399711

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O5/c1-17-22(18(2)32-26-17)15-30-21-11-9-19(10-12-21)24(29)31-16-23(28)27(14-6-13-25)20-7-4-3-5-8-20/h3-5,7-12H,6,14-16H2,1-2H3
InChIKeyNLCMOMXDJJWCRR-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.97
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2399711) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2399711
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O5/c1-17-22(18(2)32-26-17)15-30-21-11-9-19(10-12-21)24(29)31-16-23(28)27(14-6-13-25)20-7-4-3-5-8-20/h3-5,7-12H,6,14-16H2,1-2H3
InChIKeyNLCMOMXDJJWCRR-UHFFFAOYSA-N
XLogP3.97
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448882
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 31105164
[2-(N-methylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589269
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194186
3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 155552111

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2399711) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is NLCMOMXDJJWCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-17-22(18(2)32-26-17)15-30-21-11-9-19(10-12-21)24(29)31-16-23(28)27(14-6-13-25)20-7-4-3-5-8-20/h3-5,7-12H,6,14-16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 433.46 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2399711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).