[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate

C32H36N2O4 — CID 118063254

IUPAC[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cccc(-c3cccc(OC4CCN(C)CC4)c3)c2)cc1CC=C(C)C
InChIInChI=1S/C32H36N2O4/c1-22(2)11-12-26-19-27(13-14-31(26)37-23(3)35)32(36)33-28-9-5-7-24(20-28)25-8-6-10-30(21-25)38-29-15-17-34(4)18-16-29/h5-11,13-14,19-21,29H,12,15-18H2,1-4H3,(H,33,36)
InChIKeyGBWGUDYPJZQMRP-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.51
Rot. Bonds8

About [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate

[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 118063254) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID118063254
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2cccc(-c3cccc(OC4CCN(C)CC4)c3)c2)cc1CC=C(C)C
InChIInChI=1S/C32H36N2O4/c1-22(2)11-12-26-19-27(13-14-31(26)37-23(3)35)32(36)33-28-9-5-7-24(20-28)25-8-6-10-30(21-25)38-29-15-17-34(4)18-16-29/h5-11,13-14,19-21,29H,12,15-18H2,1-4H3,(H,33,36)
InChIKeyGBWGUDYPJZQMRP-UHFFFAOYSA-N
XLogP6.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate (CID 118063254) is [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2cccc(-c3cccc(OC4CCN(C)CC4)c3)c2)cc1CC=C(C)C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is GBWGUDYPJZQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-22(2)11-12-26-19-27(13-14-31(26)37-23(3)35)32(36)33-28-9-5-7-24(20-28)25-8-6-10-30(21-25)38-29-15-17-34(4)18-16-29/h5-11,13-14,19-21,29H,12,15-18H2,1-4H3,(H,33,36).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 512.65 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enyl)-4-[[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 118063254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).