ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate

C17H19BrN2O2 — CID 68745019

IUPACethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cnc(NCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-2-22-16(21)9-8-14-10-15(18)17(20-12-14)19-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,19,20)
InChIKeyBIFPTWHJAJMURS-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.95
Rot. Bonds7

About ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate

ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate (PubChem CID 68745019) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate
PubChem CID68745019
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Nameethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cnc(NCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrN2O2/c1-2-22-16(21)9-8-14-10-15(18)17(20-12-14)19-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,19,20)
InChIKeyBIFPTWHJAJMURS-UHFFFAOYSA-N
XLogP3.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 4-[(3-bromo-5-methylpyridin-2-yl)amino]butanoate
CID 138039827
Ethyl 2-[4-[[[3-bromo-5-(trifluoromethyl)pyridin-2-yl]-ethylamino]methyl]cyclohexyl]acetate
CID 57617559
Ethyl 2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)pyridin-3-yl]cyclopropane-1-carboxylate
CID 68295288
ethyl (1S,2R,3R)-2-[6-(ethylamino)-3-pyridinyl]-3-(2-fluorophenyl)cyclopropane-1-carboxylate
CID 90209354
ethyl (1S,2R,3R)-2-(2-fluorophenyl)-3-[6-(2,2,2-trifluoroethylamino)pyridin-3-yl]cyclopropane-1-carboxylate
CID 90211939
trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 139367409
trans-ethyl (1S,2S)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 139367411
ethyl (1S,2S)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]cyclopropane-1-carboxylate
CID 139367416
trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 142335665
ethyl (1R,2R)-2-[6-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]cyclopropane-1-carboxylate
CID 142335670
trans-ethyl (1R,2R)-2-[6-[(5-bromo-2-fluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 142335673
ethane;ethyl 2-[4-[[[3-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate;prop-1-ene
CID 143494155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate (CID 68745019) is ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate is CCOC(=O)CCc1cnc(NCc2ccccc2)c(Br)c1.
What is the InChIKey of ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate?
The InChIKey is BIFPTWHJAJMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-2-22-16(21)9-8-14-10-15(18)17(20-12-14)19-11-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,19,20).
What are the key properties of ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate?
ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate has a molecular weight of 363.26 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(benzylamino)-5-bromo-3-pyridinyl]propanoate is sourced from PubChem (CID 68745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).