[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

C18H25BrN2O2 — CID 3819319

IUPAC[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1
InChIInChI=1S/C18H25BrN2O2/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21/h6-7,11,14,22H,1-5,8-10,12-13H2
InChIKeyZMANJYIMOJSBKQ-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.38
Rot. Bonds3

About [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone

[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 3819319) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID3819319
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1
InChIInChI=1S/C18H25BrN2O2/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21/h6-7,11,14,22H,1-5,8-10,12-13H2
InChIKeyZMANJYIMOJSBKQ-UHFFFAOYSA-N
XLogP3.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(4,4-difluorocyclohexyl)acetamide
CID 137550804
(1-(5-Bromo-2-hydroxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24761133
Cambridge id 5429996
CID 1376500
2-(5-Bromo-2-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 1067821
(1-(5-Bromo-2-methoxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone
CID 3373405
[1-(5-Bromo-2-methoxy-benzyl)-piperidin-3-yl]-piperidin-1-yl-methanone
CID 9551856
[1-[(5-Bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2933825
4-Bromo-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
CID 1329714
4-Bromo-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenol
CID 7026684
2-(5-Bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 1213865
4-Bromo-2-({4-[ethylbenzylamino]piperidyl}methyl)phenol
CID 1530458
{4-[(5-Bromo-2-hydroxyphenyl)methyl]piperazin-1-yl}(phenyl)methanone
CID 1370865

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone (CID 3819319) is [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is O=C(C1CCCN(Cc2cc(Br)ccc2O)C1)N1CCCCC1.
What is the InChIKey of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ZMANJYIMOJSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c19-16-6-7-17(22)15(11-16)13-20-8-4-5-14(12-20)18(23)21-9-2-1-3-10-21/h6-7,11,14,22H,1-5,8-10,12-13H2.
What are the key properties of [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone?
[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 381.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3819319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).