[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

C22H21NO3 — CID 7828719

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3/c1-15-9-16(2)11-20(10-15)23-21(24)14-26-22(25)13-17-7-8-18-5-3-4-6-19(18)12-17/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyPFPPOLBVRVVKQB-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.18
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (PubChem CID 7828719) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
PubChem CID7828719
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3/c1-15-9-16(2)11-20(10-15)23-21(24)14-26-22(25)13-17-7-8-18-5-3-4-6-19(18)12-17/h3-12H,13-14H2,1-2H3,(H,23,24)
InChIKeyPFPPOLBVRVVKQB-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828541
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840224
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608774
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 33279450
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608400
[2-(4-cyanoanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828754
[2-(carbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828580
N-[3,5-bis[(2-naphthalen-2-ylacetyl)amino]phenyl]-2-naphthalen-2-ylacetamide
CID 67257199
[2-oxo-2-(2-phenylanilino)ethyl] 2-naphthalen-2-ylacetate
CID 7828531
N-(4-methylphenyl)-2-naphthalen-2-ylacetamide
CID 9411639
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (CID 7828719) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is Cc1cc(C)cc(NC(=O)COC(=O)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The InChIKey is PFPPOLBVRVVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-9-16(2)11-20(10-15)23-21(24)14-26-22(25)13-17-7-8-18-5-3-4-6-19(18)12-17/h3-12H,13-14H2,1-2H3,(H,23,24).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate has a molecular weight of 347.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 7828719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).