1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione

C20H20BrNO2 — CID 53383753

IUPAC1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO2/c21-18-8-4-7-17(14-18)19(23)20(24)22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2
InChIKeyNOVWAJJTXZJHGJ-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.11
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione

1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione (PubChem CID 53383753) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione
PubChem CID53383753
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO2/c21-18-8-4-7-17(14-18)19(23)20(24)22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2
InChIKeyNOVWAJJTXZJHGJ-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione (CID 53383753) is 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione is O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(Br)c1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione?
The InChIKey is NOVWAJJTXZJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-18-8-4-7-17(14-18)19(23)20(24)22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione?
1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione has a molecular weight of 386.29 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(3-bromophenyl)ethane-1,2-dione is sourced from PubChem (CID 53383753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).