ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate

C16H23BrN2O2 — CID 62656162

IUPACethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-3-21-16(20)13-4-5-15(14(17)10-13)18-11-12-6-8-19(2)9-7-12/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyRQVHYYZCSBWIPQ-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.38
Rot. Bonds5

About ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate

ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate (PubChem CID 62656162) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
PubChem CID62656162
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nameethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-3-21-16(20)13-4-5-15(14(17)10-13)18-11-12-6-8-19(2)9-7-12/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyRQVHYYZCSBWIPQ-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
ethyl 6-[(1-methylpiperidin-4-yl)methylamino]quinoline-3-carboxylate
CID 150591604
ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate (CID 62656162) is ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCC2CCN(C)CC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The InChIKey is RQVHYYZCSBWIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-21-16(20)13-4-5-15(14(17)10-13)18-11-12-6-8-19(2)9-7-12/h4-5,10,12,18H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate has a molecular weight of 355.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate is sourced from PubChem (CID 62656162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).