methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate

C17H25BrN2O2 — CID 155147213

IUPACmethyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCN(C)CC1
InChIInChI=1S/C17H25BrN2O2/c1-5-20(14-6-8-19(3)9-7-14)16-11-13(18)10-15(12(16)2)17(21)22-4/h10-11,14H,5-9H2,1-4H3
InChIKeyZLPZMXDUOTUGJA-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.46
Rot. Bonds4

About methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate

methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate (PubChem CID 155147213) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
PubChem CID155147213
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Namemethyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCN(C)CC1
InChIInChI=1S/C17H25BrN2O2/c1-5-20(14-6-8-19(3)9-7-14)16-11-13(18)10-15(12(16)2)17(21)22-4/h10-11,14H,5-9H2,1-4H3
InChIKeyZLPZMXDUOTUGJA-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate (CID 155147213) is methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate is CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCN(C)CC1.
What is the InChIKey of methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate?
The InChIKey is ZLPZMXDUOTUGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-5-20(14-6-8-19(3)9-7-14)16-11-13(18)10-15(12(16)2)17(21)22-4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate?
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate has a molecular weight of 369.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 155147213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).