5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide

C21H28BrN3O2 — CID 154700375

IUPAC5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide
SMILESCCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc(NC(C)C)c1C
InChIInChI=1S/C21H28BrN3O2/c1-6-7-15-8-13(4)25-21(27)18(15)11-23-20(26)17-9-16(22)10-19(14(17)5)24-12(2)3/h8-10,12,18,24H,6-7,11H2,1-5H3,(H,23,26)
InChIKeyLSBSHZKVSKYYFU-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.65
Rot. Bonds7

About 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide

5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide (PubChem CID 154700375) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide
PubChem CID154700375
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide
SMILESCCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc(NC(C)C)c1C
InChIInChI=1S/C21H28BrN3O2/c1-6-7-15-8-13(4)25-21(27)18(15)11-23-20(26)17-9-16(22)10-19(14(17)5)24-12(2)3/h8-10,12,18,24H,6-7,11H2,1-5H3,(H,23,26)
InChIKeyLSBSHZKVSKYYFU-UHFFFAOYSA-N
XLogP4.65
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?
The IUPAC name of 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide (CID 154700375) is 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide.
What is the SMILES notation for 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?
The canonical SMILES for 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide is CCCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc(NC(C)C)c1C.
What is the InChIKey of 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?
The InChIKey is LSBSHZKVSKYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c1-6-7-15-8-13(4)25-21(27)18(15)11-23-20(26)17-9-16(22)10-19(14(17)5)24-12(2)3/h8-10,12,18,24H,6-7,11H2,1-5H3,(H,23,26).
What are the key properties of 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide?
5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide has a molecular weight of 434.38 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 154700375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).