[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate

C18H28N2O3 — CID 9289571

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O3/c1-12-7-8-13(9-14(12)19)16(22)23-10-15(21)20-18(5,6)11-17(2,3)4/h7-9H,10-11,19H2,1-6H3,(H,20,21)
InChIKeyYGHQNZVVRGBEKM-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.07
Rot. Bonds5

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate (PubChem CID 9289571) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
PubChem CID9289571
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O3/c1-12-7-8-13(9-14(12)19)16(22)23-10-15(21)20-18(5,6)11-17(2,3)4/h7-9H,10-11,19H2,1-6H3,(H,20,21)
InChIKeyYGHQNZVVRGBEKM-UHFFFAOYSA-N
XLogP3.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
CID 9014463
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-acetamidobenzoate
CID 9491580
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289508
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289524
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644478
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
CID 9229901
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate (CID 9289571) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1N.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The InChIKey is YGHQNZVVRGBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12-7-8-13(9-14(12)19)16(22)23-10-15(21)20-18(5,6)11-17(2,3)4/h7-9H,10-11,19H2,1-6H3,(H,20,21).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate has a molecular weight of 320.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9289571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).