N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide

C17H23BrN2O2 — CID 25161937

IUPACN-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide
SMILESO=C(NCCC(=O)N1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O2/c18-15-8-6-14(7-9-15)17(22)19-11-10-16(21)20-12-4-2-1-3-5-13-20/h6-9H,1-5,10-13H2,(H,19,22)
InChIKeyIDMWBFRRWXZYON-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.36
Rot. Bonds4

About N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide

N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide (PubChem CID 25161937) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide
PubChem CID25161937
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC NameN-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide
SMILESO=C(NCCC(=O)N1CCCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O2/c18-15-8-6-14(7-9-15)17(22)19-11-10-16(21)20-12-4-2-1-3-5-13-20/h6-9H,1-5,10-13H2,(H,19,22)
InChIKeyIDMWBFRRWXZYON-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide?
The IUPAC name of N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide (CID 25161937) is N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide?
The canonical SMILES for N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide is O=C(NCCC(=O)N1CCCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide?
The InChIKey is IDMWBFRRWXZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c18-15-8-6-14(7-9-15)17(22)19-11-10-16(21)20-12-4-2-1-3-5-13-20/h6-9H,1-5,10-13H2,(H,19,22).
What are the key properties of N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide?
N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide has a molecular weight of 367.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azocan-1-yl)-3-oxopropyl]-4-bromobenzamide is sourced from PubChem (CID 25161937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).