6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C21H26BrN3O2 — CID 10094322

IUPAC6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C21H26BrN3O2/c1-14(2)18-11-20(25-17-5-3-4-16(22)10-17)23-13-19(18)21(26)24-12-15-6-8-27-9-7-15/h3-5,10-11,13-15H,6-9,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYMKSWEWZDCGBFE-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.87
Rot. Bonds6

About 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 10094322) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID10094322
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C21H26BrN3O2/c1-14(2)18-11-20(25-17-5-3-4-16(22)10-17)23-13-19(18)21(26)24-12-15-6-8-27-9-7-15/h3-5,10-11,13-15H,6-9,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYMKSWEWZDCGBFE-UHFFFAOYSA-N
XLogP4.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 10094322) is 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is YMKSWEWZDCGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-14(2)18-11-20(25-17-5-3-4-16(22)10-17)23-13-19(18)21(26)24-12-15-6-8-27-9-7-15/h3-5,10-11,13-15H,6-9,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 10094322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).