methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate

C18H14Cl2N2O3 — CID 51132529

IUPACmethyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H14Cl2N2O3/c1-22(17(23)12-5-3-11(10-21)4-6-12)16(18(24)25-2)13-7-8-14(19)15(20)9-13/h3-9,16H,1-2H3
InChIKeySUCDBKFGVADEQI-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate

methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate (PubChem CID 51132529) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate
PubChem CID51132529
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Namemethyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H14Cl2N2O3/c1-22(17(23)12-5-3-11(10-21)4-6-12)16(18(24)25-2)13-7-8-14(19)15(20)9-13/h3-9,16H,1-2H3
InChIKeySUCDBKFGVADEQI-UHFFFAOYSA-N
XLogP3.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate (CID 51132529) is methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate is COC(=O)C(c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate?
The InChIKey is SUCDBKFGVADEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-22(17(23)12-5-3-11(10-21)4-6-12)16(18(24)25-2)13-7-8-14(19)15(20)9-13/h3-9,16H,1-2H3.
What are the key properties of methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate?
methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate has a molecular weight of 377.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanobenzoyl)-methylamino]-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 51132529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).