[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C20H29BrN2O3 — CID 653024

IUPAC[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C20H29BrN2O3/c1-14-3-9-23(10-4-14)20(25)16-5-7-22(8-6-16)13-15-11-17(21)19(24)18(12-15)26-2/h11-12,14,16,24H,3-10,13H2,1-2H3
InChIKeyDWTZHRXWMUTLHT-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.63
Rot. Bonds4

About [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 653024) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID653024
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C20H29BrN2O3/c1-14-3-9-23(10-4-14)20(25)16-5-7-22(8-6-16)13-15-11-17(21)19(24)18(12-15)26-2/h11-12,14,16,24H,3-10,13H2,1-2H3
InChIKeyDWTZHRXWMUTLHT-UHFFFAOYSA-N
XLogP3.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 653024) is [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is COc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)cc(Br)c1O.
What is the InChIKey of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is DWTZHRXWMUTLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-14-3-9-23(10-4-14)20(25)16-5-7-22(8-6-16)13-15-11-17(21)19(24)18(12-15)26-2/h11-12,14,16,24H,3-10,13H2,1-2H3.
What are the key properties of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 425.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).