[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate

C19H29NO3 — CID 9229215

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C19H29NO3/c1-13-8-14(2)10-15(9-13)17(22)23-11-16(21)20-19(6,7)12-18(3,4)5/h8-10H,11-12H2,1-7H3,(H,20,21)
InChIKeyFANPBVQVQUOVRJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.79
Rot. Bonds5

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate (PubChem CID 9229215) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
PubChem CID9229215
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C19H29NO3/c1-13-8-14(2)10-15(9-13)17(22)23-11-16(21)20-19(6,7)12-18(3,4)5/h8-10H,11-12H2,1-7H3,(H,20,21)
InChIKeyFANPBVQVQUOVRJ-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
CID 9014463
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-acetamidobenzoate
CID 9491580
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
CID 9229901
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644478
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate (CID 9229215) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate?
The InChIKey is FANPBVQVQUOVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13-8-14(2)10-15(9-13)17(22)23-11-16(21)20-19(6,7)12-18(3,4)5/h8-10H,11-12H2,1-7H3,(H,20,21).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate has a molecular weight of 319.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 9229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).