2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide

C21H27BrN2O2 — CID 10387341

IUPAC2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide
SMILESO=C(Nc1ccccc1)OCC[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C21H26N2O2.BrH/c24-21(22-20-12-6-2-7-13-20)25-17-16-23(14-8-3-9-15-23)18-19-10-4-1-5-11-19;/h1-2,4-7,10-13H,3,8-9,14-18H2;1H
InChIKeyIZIHJMCRHWQGSD-UHFFFAOYSA-N
MW419.36 g/mol
LogP1.44
Rot. Bonds6

About 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide

2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide (PubChem CID 10387341) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide.

Molecular Properties

Compound Name2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide
PubChem CID10387341
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide
SMILESO=C(Nc1ccccc1)OCC[N+]1(Cc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C21H26N2O2.BrH/c24-21(22-20-12-6-2-7-13-20)25-17-16-23(14-8-3-9-15-23)18-19-10-4-1-5-11-19;/h1-2,4-7,10-13H,3,8-9,14-18H2;1H
InChIKeyIZIHJMCRHWQGSD-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide 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

methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
2-(1,3,2-dioxaphospholan-2-yloxy)ethyl N-phenylcarbamate
CID 23414889
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
3-methylbutyl N-phenylcarbamate
CID 69480810
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
2-ethoxyethyl N-phenylcarbamate
CID 4101389
2-phenylethyl N-(4-sulfamoylphenyl)carbamate
CID 127525088
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide?
The IUPAC name of 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide (CID 10387341) is 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide.
What is the SMILES notation for 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide?
The canonical SMILES for 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide is O=C(Nc1ccccc1)OCC[N+]1(Cc2ccccc2)CCCCC1.[Br-].
What is the InChIKey of 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide?
The InChIKey is IZIHJMCRHWQGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.BrH/c24-21(22-20-12-6-2-7-13-20)25-17-16-23(14-8-3-9-15-23)18-19-10-4-1-5-11-19;/h1-2,4-7,10-13H,3,8-9,14-18H2;1H.
What are the key properties of 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide?
2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide has a molecular weight of 419.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide is sourced from PubChem (CID 10387341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).