2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide

C15H21BrFN3O — CID 133440943

IUPAC2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCCN1CCCCCC1
InChIInChI=1S/C15H21BrFN3O/c16-11-9-12(17)14(15(18)21)13(10-11)19-5-8-20-6-3-1-2-4-7-20/h9-10,19H,1-8H2,(H2,18,21)
InChIKeyCCYYHFGZBDAZSB-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide

2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide (PubChem CID 133440943) has the molecular formula C15H21BrFN3O and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide
PubChem CID133440943
Molecular FormulaC15H21BrFN3O
Molecular Weight358.26 g/mol
Exact Mass357.09
IUPAC Name2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCCN1CCCCCC1
InChIInChI=1S/C15H21BrFN3O/c16-11-9-12(17)14(15(18)21)13(10-11)19-5-8-20-6-3-1-2-4-7-20/h9-10,19H,1-8H2,(H2,18,21)
InChIKeyCCYYHFGZBDAZSB-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-fluoro-5-(2-pyrrolidin-1-ylethylamino)benzamide
CID 62640366
4-bromo-2-fluoro-6-(3-methoxypropylamino)benzamide
CID 133423424
4-bromo-2-fluoro-6-[3-(methanesulfonamido)propylamino]benzamide
CID 133440884
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
4-bromo-2-fluoro-6-[(4-fluoro-3-methylphenyl)methylamino]benzamide
CID 133422147
4-bromo-2-fluoro-6-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]benzamide
CID 133423563
N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
2-[(1-benzylpiperidin-4-yl)amino]-4-bromo-6-fluorobenzamide
CID 133423368
4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 62642302
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911912

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide (CID 133440943) is 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide is NC(=O)c1c(F)cc(Br)cc1NCCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide?
The InChIKey is CCYYHFGZBDAZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O/c16-11-9-12(17)14(15(18)21)13(10-11)19-5-8-20-6-3-1-2-4-7-20/h9-10,19H,1-8H2,(H2,18,21).
What are the key properties of 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide?
2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide has a molecular weight of 358.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide is sourced from PubChem (CID 133440943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).