N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide

C23H28N2O3 — CID 175409763

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1cccc2c1COCO2
InChIInChI=1S/C23H28N2O3/c26-23(20-7-4-8-22-21(20)16-27-17-28-22)24-11-14-25-12-9-19(10-13-25)15-18-5-2-1-3-6-18/h1-8,19H,9-17H2,(H,24,26)
InChIKeyQVDREBKXWNHFSZ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.24
Rot. Bonds6

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide (PubChem CID 175409763) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide
PubChem CID175409763
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1cccc2c1COCO2
InChIInChI=1S/C23H28N2O3/c26-23(20-7-4-8-22-21(20)16-27-17-28-22)24-11-14-25-12-9-19(10-13-25)15-18-5-2-1-3-6-18/h1-8,19H,9-17H2,(H,24,26)
InChIKeyQVDREBKXWNHFSZ-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide (CID 175409763) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cccc2c1COCO2.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide?
The InChIKey is QVDREBKXWNHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(20-7-4-8-22-21(20)16-27-17-28-22)24-11-14-25-12-9-19(10-13-25)15-18-5-2-1-3-6-18/h1-8,19H,9-17H2,(H,24,26).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-4H-1,3-benzodioxine-5-carboxamide is sourced from PubChem (CID 175409763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).