4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide

C16H16BrN3O2 — CID 16583101

IUPAC4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C16H16BrN3O2/c17-13-6-4-12(5-7-13)16(22)19-10-8-15(21)20-11-14-3-1-2-9-18-14/h1-7,9H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyUSNYQRHADIYIAE-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.28
Rot. Bonds6

About 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide

4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide (PubChem CID 16583101) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
PubChem CID16583101
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C16H16BrN3O2/c17-13-6-4-12(5-7-13)16(22)19-10-8-15(21)20-11-14-3-1-2-9-18-14/h1-7,9H,8,10-11H2,(H,19,22)(H,20,21)
InChIKeyUSNYQRHADIYIAE-UHFFFAOYSA-N
XLogP2.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide (CID 16583101) is 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccccn1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide?
The InChIKey is USNYQRHADIYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-13-6-4-12(5-7-13)16(22)19-10-8-15(21)20-11-14-3-1-2-9-18-14/h1-7,9H,8,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide?
4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide has a molecular weight of 362.23 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide is sourced from PubChem (CID 16583101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).