methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate

C16H23BrN2O2 — CID 102767577

IUPACmethyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCCN(C)C2)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-18-8-4-5-14(11-18)19(2)10-13-7-6-12(9-15(13)17)16(20)21-3/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyFQIFXUFQIZYTSE-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.76
Rot. Bonds4

About methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate (PubChem CID 102767577) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
PubChem CID102767577
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Namemethyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCCN(C)C2)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-18-8-4-5-14(11-18)19(2)10-13-7-6-12(9-15(13)17)16(20)21-3/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyFQIFXUFQIZYTSE-UHFFFAOYSA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
4-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzohydrazide
CID 107458463
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
N-[(2-amino-4-bromophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 79713286
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
CID 102767376
methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
CID 102767939
[4-methoxy-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]phenyl]methanol
CID 62545227
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate (CID 102767577) is methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C2CCCN(C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate?
The InChIKey is FQIFXUFQIZYTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-18-8-4-5-14(11-18)19(2)10-13-7-6-12(9-15(13)17)16(20)21-3/h6-7,9,14H,4-5,8,10-11H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate has a molecular weight of 355.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 102767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).