2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C21H26BrN2O2+ — CID 8968862

IUPAC2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COc1cccc(Br)c1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C21H25BrN2O2/c22-19-9-6-10-20(13-19)26-16-21(25)23-14-17-7-2-3-8-18(17)15-24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14-16H2,(H,23,25)/p+1
InChIKeySLLRODCJHGXFQY-UHFFFAOYSA-O
MW418.36 g/mol
LogP2.71
Rot. Bonds7

About 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8968862) has the molecular formula C21H26BrN2O2+ and a molecular weight of 418.36 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID8968862
Molecular FormulaC21H26BrN2O2+
Molecular Weight418.36 g/mol
Exact Mass417.12
IUPAC Name2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COc1cccc(Br)c1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C21H25BrN2O2/c22-19-9-6-10-20(13-19)26-16-21(25)23-14-17-7-2-3-8-18(17)15-24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14-16H2,(H,23,25)/p+1
InChIKeySLLRODCJHGXFQY-UHFFFAOYSA-O
XLogP2.71
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide 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

2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
2-(3,4-dimethylphenoxy)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142635
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
N-[2-[[2-(3-bromophenoxy)acetyl]amino]ethyl]-2-methylpropanamide
CID 30764659
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide
CID 9142749
5-bromo-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8968923
2-(4-tert-butylphenoxy)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481262
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128
2-(3-bromophenoxy)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502782
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 8968862) is 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is O=C(COc1cccc(Br)c1)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is SLLRODCJHGXFQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN2O2/c22-19-9-6-10-20(13-19)26-16-21(25)23-14-17-7-2-3-8-18(17)15-24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14-16H2,(H,23,25)/p+1.
What are the key properties of 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 418.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8968862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).