[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate

C22H32N2O6 — CID 137491901

IUPAC[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CC(C)C)c1ccc(N(CC(C)C)C(=O)COC(C)=O)cc1
InChIInChI=1S/C22H32N2O6/c1-15(2)11-23(21(27)13-29-17(5)25)19-7-9-20(10-8-19)24(12-16(3)4)22(28)14-30-18(6)26/h7-10,15-16H,11-14H2,1-6H3
InChIKeyLQNIZUOPNMHNGI-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.79
Rot. Bonds10

About [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate

[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate (PubChem CID 137491901) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate
PubChem CID137491901
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CC(C)C)c1ccc(N(CC(C)C)C(=O)COC(C)=O)cc1
InChIInChI=1S/C22H32N2O6/c1-15(2)11-23(21(27)13-29-17(5)25)19-7-9-20(10-8-19)24(12-16(3)4)22(28)14-30-18(6)26/h7-10,15-16H,11-14H2,1-6H3
InChIKeyLQNIZUOPNMHNGI-UHFFFAOYSA-N
XLogP2.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate (CID 137491901) is [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(CC(C)C)c1ccc(N(CC(C)C)C(=O)COC(C)=O)cc1.
What is the InChIKey of [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate?
The InChIKey is LQNIZUOPNMHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-15(2)11-23(21(27)13-29-17(5)25)19-7-9-20(10-8-19)24(12-16(3)4)22(28)14-30-18(6)26/h7-10,15-16H,11-14H2,1-6H3.
What are the key properties of [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate?
[2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate has a molecular weight of 420.51 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-acetyloxyacetyl)-(2-methylpropyl)amino]-N-(2-methylpropyl)anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 137491901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).