[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C20H19BrN2O4 — CID 16525362

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C20H19BrN2O4/c1-13-8-14(2)10-16(9-13)23(7-3-6-22)19(25)12-27-20(26)17-11-15(21)4-5-18(17)24/h4-5,8-11,24H,3,7,12H2,1-2H3
InChIKeyNQSHRBCHWCMVFM-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.88
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 16525362) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID16525362
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)c1
InChIInChI=1S/C20H19BrN2O4/c1-13-8-14(2)10-16(9-13)23(7-3-6-22)19(25)12-27-20(26)17-11-15(21)4-5-18(17)24/h4-5,8-11,24H,3,7,12H2,1-2H3
InChIKeyNQSHRBCHWCMVFM-UHFFFAOYSA-N
XLogP3.88
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644092
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089
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] 1,3-benzodioxole-5-carboxylate
CID 2556574

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 16525362) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is NQSHRBCHWCMVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-13-8-14(2)10-16(9-13)23(7-3-6-22)19(25)12-27-20(26)17-11-15(21)4-5-18(17)24/h4-5,8-11,24H,3,7,12H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 431.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 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] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 16525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).