[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C20H18ClN3O4 — CID 7885309

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1C
InChIInChI=1S/C20H18ClN3O4/c1-12-3-4-14(7-13(12)2)20(27)23-10-19(26)28-11-18(25)24-17-8-16(21)6-5-15(17)9-22/h3-8H,10-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyDYXMQGVYOMDPDS-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.74
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 7885309) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID7885309
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1C
InChIInChI=1S/C20H18ClN3O4/c1-12-3-4-14(7-13(12)2)20(27)23-10-19(26)28-11-18(25)24-17-8-16(21)6-5-15(17)9-22/h3-8H,10-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyDYXMQGVYOMDPDS-UHFFFAOYSA-N
XLogP2.74
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662787
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918767
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880936
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884053
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885360
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788661
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885307
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854403
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788729
[2-(4-hydroxyanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27921499

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 7885309) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1C.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is DYXMQGVYOMDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-12-3-4-14(7-13(12)2)20(27)23-10-19(26)28-11-18(25)24-17-8-16(21)6-5-15(17)9-22/h3-8H,10-11H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 399.83 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 7885309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).