[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate

C18H25NO5 — CID 3077849

IUPAC[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate
SMILESCC(=O)OCCC(C(=O)NCc1ccc(C)cc1)C1(C)OCCO1
InChIInChI=1S/C18H25NO5/c1-13-4-6-15(7-5-13)12-19-17(21)16(8-9-22-14(2)20)18(3)23-10-11-24-18/h4-7,16H,8-12H2,1-3H3,(H,19,21)
InChIKeyOENIEGIWPJQZRU-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.94
Rot. Bonds7

About [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate

[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate (PubChem CID 3077849) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate.

Molecular Properties

Compound Name[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate
PubChem CID3077849
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate
SMILESCC(=O)OCCC(C(=O)NCc1ccc(C)cc1)C1(C)OCCO1
InChIInChI=1S/C18H25NO5/c1-13-4-6-15(7-5-13)12-19-17(21)16(8-9-22-14(2)20)18(3)23-10-11-24-18/h4-7,16H,8-12H2,1-3H3,(H,19,21)
InChIKeyOENIEGIWPJQZRU-UHFFFAOYSA-N
XLogP1.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate?
The IUPAC name of [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate (CID 3077849) is [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate.
What is the SMILES notation for [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate?
The canonical SMILES for [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate is CC(=O)OCCC(C(=O)NCc1ccc(C)cc1)C1(C)OCCO1.
What is the InChIKey of [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate?
The InChIKey is OENIEGIWPJQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13-4-6-15(7-5-13)12-19-17(21)16(8-9-22-14(2)20)18(3)23-10-11-24-18/h4-7,16H,8-12H2,1-3H3,(H,19,21).
What are the key properties of [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate?
[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate has a molecular weight of 335.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate is sourced from PubChem (CID 3077849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).