3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

C22H28BrN3O3 — CID 18348955

IUPAC3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESCCCN(C(=O)c1cc(Br)cc(OCCNc2ccncc2)c1)C1CCOCC1
InChIInChI=1S/C22H28BrN3O3/c1-2-10-26(20-5-11-28-12-6-20)22(27)17-14-18(23)16-21(15-17)29-13-9-25-19-3-7-24-8-4-19/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,24,25)
InChIKeySLLKHGDZIOZZSR-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.37
Rot. Bonds9

About 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (PubChem CID 18348955) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.

Molecular Properties

Compound Name3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
PubChem CID18348955
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESCCCN(C(=O)c1cc(Br)cc(OCCNc2ccncc2)c1)C1CCOCC1
InChIInChI=1S/C22H28BrN3O3/c1-2-10-26(20-5-11-28-12-6-20)22(27)17-14-18(23)16-21(15-17)29-13-9-25-19-3-7-24-8-4-19/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,24,25)
InChIKeySLLKHGDZIOZZSR-UHFFFAOYSA-N
XLogP4.37
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The IUPAC name of 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (CID 18348955) is 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.
What is the SMILES notation for 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The canonical SMILES for 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is CCCN(C(=O)c1cc(Br)cc(OCCNc2ccncc2)c1)C1CCOCC1.
What is the InChIKey of 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The InChIKey is SLLKHGDZIOZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-2-10-26(20-5-11-28-12-6-20)22(27)17-14-18(23)16-21(15-17)29-13-9-25-19-3-7-24-8-4-19/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,24,25).
What are the key properties of 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide has a molecular weight of 462.39 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is sourced from PubChem (CID 18348955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).