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

C23H21N3O5 — CID 7628453

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C23H21N3O5/c1-15-21(16(2)31-26-15)13-29-20-5-3-4-18(12-20)23(28)30-14-22(27)25-19-8-6-17(7-9-19)10-11-24/h3-9,12H,10,13-14H2,1-2H3,(H,25,27)
InChIKeyDUOOOHMSWVLNPU-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.73
Rot. Bonds8

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 7628453) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID7628453
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C23H21N3O5/c1-15-21(16(2)31-26-15)13-29-20-5-3-4-18(12-20)23(28)30-14-22(27)25-19-8-6-17(7-9-19)10-11-24/h3-9,12H,10,13-14H2,1-2H3,(H,25,27)
InChIKeyDUOOOHMSWVLNPU-UHFFFAOYSA-N
XLogP3.73
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7270007
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
[2-(2-ethylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186437
[2-(3-ethylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625845
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 27249289
(3,4-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186411
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4025543
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-(N-methylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589269
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2418158

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 7628453) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is DUOOOHMSWVLNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15-21(16(2)31-26-15)13-29-20-5-3-4-18(12-20)23(28)30-14-22(27)25-19-8-6-17(7-9-19)10-11-24/h3-9,12H,10,13-14H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 419.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 7628453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).