[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

C17H12Cl2N2O3 — CID 2592336

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2N2O3/c18-14-6-5-13(15(19)7-14)9-21-16(22)10-24-17(23)12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H,21,22)
InChIKeyVVBDGQBGTAGTJN-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.34
Rot. Bonds5

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592336) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592336
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl2N2O3/c18-14-6-5-13(15(19)7-14)9-21-16(22)10-24-17(23)12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H,21,22)
InChIKeyVVBDGQBGTAGTJN-UHFFFAOYSA-N
XLogP3.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612438
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571261
2-(4-cyano-2-ethoxyphenoxy)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 7992879
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
N'-[2-(4-cyanophenoxy)acetyl]-2-(2,4-dichlorophenyl)acetohydrazide
CID 7978491
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614690
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate (CID 2592336) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is VVBDGQBGTAGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c18-14-6-5-13(15(19)7-14)9-21-16(22)10-24-17(23)12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H,21,22).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 363.20 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).