[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

C25H30N2O4 — CID 16534808

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-18-13-19(2)15-21(14-18)27(12-6-11-26)23(28)16-31-24(29)17-30-22-9-7-20(8-10-22)25(3,4)5/h7-10,13-15H,6,12,16-17H2,1-5H3
InChIKeyXGOJRZPDHANXLN-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.47
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 16534808) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID16534808
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)COc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-18-13-19(2)15-21(14-18)27(12-6-11-26)23(28)16-31-24(29)17-30-22-9-7-20(8-10-22)25(3,4)5/h7-10,13-15H,6,12,16-17H2,1-5H3
InChIKeyXGOJRZPDHANXLN-UHFFFAOYSA-N
XLogP4.47
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695284
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]acetamide
CID 24534552
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate (CID 16534808) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)COc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is XGOJRZPDHANXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-13-19(2)15-21(14-18)27(12-6-11-26)23(28)16-31-24(29)17-30-22-9-7-20(8-10-22)25(3,4)5/h7-10,13-15H,6,12,16-17H2,1-5H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 422.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 16534808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).