methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate

C13H16Br2N2O2 — CID 54906612

IUPACmethyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCNCC1
InChIInChI=1S/C13H16Br2N2O2/c1-19-13(18)10-6-8(14)7-11(15)12(10)17-9-2-4-16-5-3-9/h6-7,9,16-17H,2-5H2,1H3
InChIKeyIPQUGSFDYUCRKZ-UHFFFAOYSA-N
MW392.09 g/mol
LogP3.16
Rot. Bonds3

About methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate

methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate (PubChem CID 54906612) has the molecular formula C13H16Br2N2O2 and a molecular weight of 392.09 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate
PubChem CID54906612
Molecular FormulaC13H16Br2N2O2
Molecular Weight392.09 g/mol
Exact Mass389.96
IUPAC Namemethyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCNCC1
InChIInChI=1S/C13H16Br2N2O2/c1-19-13(18)10-6-8(14)7-11(15)12(10)17-9-2-4-16-5-3-9/h6-7,9,16-17H,2-5H2,1H3
InChIKeyIPQUGSFDYUCRKZ-UHFFFAOYSA-N
XLogP3.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate (CID 54906612) is methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC1CCNCC1.
What is the InChIKey of methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate?
The InChIKey is IPQUGSFDYUCRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O2/c1-19-13(18)10-6-8(14)7-11(15)12(10)17-9-2-4-16-5-3-9/h6-7,9,16-17H,2-5H2,1H3.
What are the key properties of methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate?
methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate has a molecular weight of 392.09 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(piperidin-4-ylamino)benzoate is sourced from PubChem (CID 54906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).