[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

C15H20ClNO3 — CID 2349949

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(16)7-12(10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyBXCLZJOROFYFGH-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.57
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 2349949) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID2349949
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(16)7-12(10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18)
InChIKeyBXCLZJOROFYFGH-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604822
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671815
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803923
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2378568
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705565
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
N-(5-chloro-2-methylphenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61165845

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate (CID 2349949) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is BXCLZJOROFYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-5-6-11(16)7-12(10)17-13(18)9-20-14(19)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,18).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 297.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 2349949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).