ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate

C16H17BrN2O2 — CID 156579898

IUPACethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate
SMILESCCOC(=O)CC(Nc1ccccn1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)11-14(12-6-5-7-13(17)10-12)19-15-8-3-4-9-18-15/h3-10,14H,2,11H2,1H3,(H,18,19)
InChIKeyPETYKIYNMTVRHM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.95
Rot. Bonds6

About ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate

ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate (PubChem CID 156579898) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate
PubChem CID156579898
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate
SMILESCCOC(=O)CC(Nc1ccccn1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)11-14(12-6-5-7-13(17)10-12)19-15-8-3-4-9-18-15/h3-10,14H,2,11H2,1H3,(H,18,19)
InChIKeyPETYKIYNMTVRHM-UHFFFAOYSA-N
XLogP3.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate (CID 156579898) is ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate is CCOC(=O)CC(Nc1ccccn1)c1cccc(Br)c1.
What is the InChIKey of ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate?
The InChIKey is PETYKIYNMTVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-16(20)11-14(12-6-5-7-13(17)10-12)19-15-8-3-4-9-18-15/h3-10,14H,2,11H2,1H3,(H,18,19).
What are the key properties of ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate?
ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate has a molecular weight of 349.23 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-3-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 156579898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).