N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide

C21H25BrN2O2 — CID 24979309

IUPACN-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25BrN2O2/c1-16(26-20-9-7-18(22)8-10-20)21(25)23-19-11-13-24(14-12-19)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,23,25)
InChIKeyVBQUUEMYGITEBQ-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.00
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide

N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide (PubChem CID 24979309) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide
PubChem CID24979309
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25BrN2O2/c1-16(26-20-9-7-18(22)8-10-20)21(25)23-19-11-13-24(14-12-19)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,23,25)
InChIKeyVBQUUEMYGITEBQ-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide (CID 24979309) is N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide is CC(Oc1ccc(Br)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide?
The InChIKey is VBQUUEMYGITEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-16(26-20-9-7-18(22)8-10-20)21(25)23-19-11-13-24(14-12-19)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,23,25).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide?
N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide has a molecular weight of 417.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 24979309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).