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

C32H36N2O4 — CID 118063763

IUPAC[2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1CC=C(C)C
InChIInChI=1S/C32H36N2O4/c1-22(2)5-6-26-21-27(11-16-31(26)37-23(3)35)32(36)33-28-12-7-24(8-13-28)25-9-14-29(15-10-25)38-30-17-19-34(4)20-18-30/h5,7-16,21,30H,6,17-20H2,1-4H3,(H,33,36)
InChIKeyMAMFJAYMYAHCFZ-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.51
Rot. Bonds8

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

[2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 118063763) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID118063763
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name[2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1CC=C(C)C
InChIInChI=1S/C32H36N2O4/c1-22(2)5-6-26-21-27(11-16-31(26)37-23(3)35)32(36)33-28-12-7-24(8-13-28)25-9-14-29(15-10-25)38-30-17-19-34(4)20-18-30/h5,7-16,21,30H,6,17-20H2,1-4H3,(H,33,36)
InChIKeyMAMFJAYMYAHCFZ-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-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate (CID 118063763) is [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1CC=C(C)C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is MAMFJAYMYAHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-22(2)5-6-26-21-27(11-16-31(26)37-23(3)35)32(36)33-28-12-7-24(8-13-28)25-9-14-29(15-10-25)38-30-17-19-34(4)20-18-30/h5,7-16,21,30H,6,17-20H2,1-4H3,(H,33,36).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[[4-[4-(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-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 118063763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).