[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate

C22H35NO6 — CID 54266870

IUPAC[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
SMILESCOCCc1ccc(OCC(CN(C(=O)OC(C)(C)C)C(C)C)OC(C)=O)cc1
InChIInChI=1S/C22H35NO6/c1-16(2)23(21(25)29-22(4,5)6)14-20(28-17(3)24)15-27-19-10-8-18(9-11-19)12-13-26-7/h8-11,16,20H,12-15H2,1-7H3
InChIKeyRHJFRQVZJVEDLC-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.83
Rot. Bonds10

About [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate

[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate (PubChem CID 54266870) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
PubChem CID54266870
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
SMILESCOCCc1ccc(OCC(CN(C(=O)OC(C)(C)C)C(C)C)OC(C)=O)cc1
InChIInChI=1S/C22H35NO6/c1-16(2)23(21(25)29-22(4,5)6)14-20(28-17(3)24)15-27-19-10-8-18(9-11-19)12-13-26-7/h8-11,16,20H,12-15H2,1-7H3
InChIKeyRHJFRQVZJVEDLC-UHFFFAOYSA-N
XLogP3.83
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate?
The IUPAC name of [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate (CID 54266870) is [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate.
What is the SMILES notation for [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate?
The canonical SMILES for [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate is COCCc1ccc(OCC(CN(C(=O)OC(C)(C)C)C(C)C)OC(C)=O)cc1.
What is the InChIKey of [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate?
The InChIKey is RHJFRQVZJVEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-16(2)23(21(25)29-22(4,5)6)14-20(28-17(3)24)15-27-19-10-8-18(9-11-19)12-13-26-7/h8-11,16,20H,12-15H2,1-7H3.
What are the key properties of [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate?
[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate has a molecular weight of 409.52 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate is sourced from PubChem (CID 54266870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).