2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid

C17H23BrN2O4 — CID 123756541

IUPAC2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(CC2COc3ccc(Br)cc3O2)CC1
InChIInChI=1S/C17H23BrN2O4/c18-13-1-2-15-16(9-13)24-14(11-23-15)10-20-7-4-12(5-8-20)3-6-19-17(21)22/h1-2,9,12,14,19H,3-8,10-11H2,(H,21,22)
InChIKeyZMIUPXZVPKYYCR-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.96
Rot. Bonds5

About 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid

2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 123756541) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
PubChem CID123756541
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CCN(CC2COc3ccc(Br)cc3O2)CC1
InChIInChI=1S/C17H23BrN2O4/c18-13-1-2-15-16(9-13)24-14(11-23-15)10-20-7-4-12(5-8-20)3-6-19-17(21)22/h1-2,9,12,14,19H,3-8,10-11H2,(H,21,22)
InChIKeyZMIUPXZVPKYYCR-UHFFFAOYSA-N
XLogP2.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid 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-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
CID 54221636
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
CID 54401525
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
CID 54463305
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
CID 123316472
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
(4S)-4-benzyl-3-[2-[1-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159781108
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 77107335

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid (CID 123756541) is 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid is O=C(O)NCCC1CCN(CC2COc3ccc(Br)cc3O2)CC1.
What is the InChIKey of 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is ZMIUPXZVPKYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c18-13-1-2-15-16(9-13)24-14(11-23-15)10-20-7-4-12(5-8-20)3-6-19-17(21)22/h1-2,9,12,14,19H,3-8,10-11H2,(H,21,22).
What are the key properties of 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid?
2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 399.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 123756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).