methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate

C19H21BrN2O3 — CID 71077920

IUPACmethyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ccc(Br)cn3)CC2)c1
InChIInChI=1S/C19H21BrN2O3/c1-24-19(23)15-3-2-4-17(11-15)25-13-14-7-9-22(10-8-14)18-6-5-16(20)12-21-18/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyKJBFOFXCUMWDMG-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.93
Rot. Bonds5

About methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate

methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate (PubChem CID 71077920) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
PubChem CID71077920
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namemethyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ccc(Br)cn3)CC2)c1
InChIInChI=1S/C19H21BrN2O3/c1-24-19(23)15-3-2-4-17(11-15)25-13-14-7-9-22(10-8-14)18-6-5-16(20)12-21-18/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyKJBFOFXCUMWDMG-UHFFFAOYSA-N
XLogP3.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
methyl 4-[[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 90086503
4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166601537
CID 158344034
CID 158344034
6-[4-[(3-acetylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboximidamide
CID 118134686
4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]-3-methylpyridine
CID 155974715
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
3-[[1-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56838868
3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839514
3-[[1-[5-(2,1-benzoxazole-3-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839511
methyl 3-[[1-(5-amino-2-pyridinyl)piperidin-4-yl]oxymethyl]benzoate
CID 57461822
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate (CID 71077920) is methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCC2CCN(c3ccc(Br)cn3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The InChIKey is KJBFOFXCUMWDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-24-19(23)15-3-2-4-17(11-15)25-13-14-7-9-22(10-8-14)18-6-5-16(20)12-21-18/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate has a molecular weight of 405.29 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 71077920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).