N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide

C22H31BrN2O4 — CID 164771797

IUPACN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide
SMILESO=C(CCCCCCC(=O)NC1CCc2cc(Br)ccc21)NOC1CCCCO1
InChIInChI=1S/C22H31BrN2O4/c23-17-11-12-18-16(15-17)10-13-19(18)24-20(26)7-3-1-2-4-8-21(27)25-29-22-9-5-6-14-28-22/h11-12,15,19,22H,1-10,13-14H2,(H,24,26)(H,25,27)
InChIKeyNNJVAPYHXQNGIC-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.47
Rot. Bonds10

About N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide (PubChem CID 164771797) has the molecular formula C22H31BrN2O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide
PubChem CID164771797
Molecular FormulaC22H31BrN2O4
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide
SMILESO=C(CCCCCCC(=O)NC1CCc2cc(Br)ccc21)NOC1CCCCO1
InChIInChI=1S/C22H31BrN2O4/c23-17-11-12-18-16(15-17)10-13-19(18)24-20(26)7-3-1-2-4-8-21(27)25-29-22-9-5-6-14-28-22/h11-12,15,19,22H,1-10,13-14H2,(H,24,26)(H,25,27)
InChIKeyNNJVAPYHXQNGIC-UHFFFAOYSA-N
XLogP4.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide 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 N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide (CID 164771797) is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide is O=C(CCCCCCC(=O)NC1CCc2cc(Br)ccc21)NOC1CCCCO1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide?
The InChIKey is NNJVAPYHXQNGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O4/c23-17-11-12-18-16(15-17)10-13-19(18)24-20(26)7-3-1-2-4-8-21(27)25-29-22-9-5-6-14-28-22/h11-12,15,19,22H,1-10,13-14H2,(H,24,26)(H,25,27).
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide?
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide has a molecular weight of 467.40 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide is sourced from PubChem (CID 164771797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).