4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide

C24H29BrN2O3 — CID 138621858

IUPAC4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
SMILESO=C(CC(CBr)c1ccccc1)NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C24H29BrN2O3/c25-14-19(18-7-2-1-3-8-18)13-24(28)26-20-9-6-12-27(15-20)16-21-17-29-22-10-4-5-11-23(22)30-21/h1-5,7-8,10-11,19-21H,6,9,12-17H2,(H,26,28)
InChIKeyQPOFBRMTRYLZIB-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.98
Rot. Bonds7

About 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide

4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide (PubChem CID 138621858) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
PubChem CID138621858
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Name4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
SMILESO=C(CC(CBr)c1ccccc1)NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C24H29BrN2O3/c25-14-19(18-7-2-1-3-8-18)13-24(28)26-20-9-6-12-27(15-20)16-21-17-29-22-10-4-5-11-23(22)30-21/h1-5,7-8,10-11,19-21H,6,9,12-17H2,(H,26,28)
InChIKeyQPOFBRMTRYLZIB-UHFFFAOYSA-N
XLogP3.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
CID 138621978
[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamic acid
CID 138621848
ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
CID 138622010
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 138621801
3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
CID 138621934
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide?
The IUPAC name of 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide (CID 138621858) is 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide.
What is the SMILES notation for 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide?
The canonical SMILES for 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide is O=C(CC(CBr)c1ccccc1)NC1CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide?
The InChIKey is QPOFBRMTRYLZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c25-14-19(18-7-2-1-3-8-18)13-24(28)26-20-9-6-12-27(15-20)16-21-17-29-22-10-4-5-11-23(22)30-21/h1-5,7-8,10-11,19-21H,6,9,12-17H2,(H,26,28).
What are the key properties of 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide?
4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide has a molecular weight of 473.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 138621858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).