N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide

C15H21BrN2O — CID 104974736

IUPACN-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N(C)C1CCCNCC1
InChIInChI=1S/C15H21BrN2O/c1-11-10-12(16)5-6-14(11)15(19)18(2)13-4-3-8-17-9-7-13/h5-6,10,13,17H,3-4,7-9H2,1-2H3
InChIKeyHWYFSTYLFLSXMK-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.97
Rot. Bonds2

About N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide

N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide (PubChem CID 104974736) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
PubChem CID104974736
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N(C)C1CCCNCC1
InChIInChI=1S/C15H21BrN2O/c1-11-10-12(16)5-6-14(11)15(19)18(2)13-4-3-8-17-9-7-13/h5-6,10,13,17H,3-4,7-9H2,1-2H3
InChIKeyHWYFSTYLFLSXMK-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
N-(azepan-4-yl)-3-bromo-N,2-dimethylbenzamide
CID 104974738
N,2,4-trimethyl-N-piperidin-3-ylbenzamide
CID 60807214
2,4-dibromo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 114018493
N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
CID 107172531
4-bromo-2-methoxy-N-methyl-N-piperidin-3-ylbenzamide
CID 115369622
N-cyclobutyl-4-fluoro-N,2-dimethylbenzamide
CID 115745905
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
4-bromo-N-(2-bromocyclohexyl)-N,2-dimethylbenzamide
CID 102638460
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
2-bromo-5-fluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444450
N-(azepan-4-yl)-5-chloro-2-hydroxy-N-methylbenzamide
CID 107172538

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide?
The IUPAC name of N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide (CID 104974736) is N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide is Cc1cc(Br)ccc1C(=O)N(C)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide?
The InChIKey is HWYFSTYLFLSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-10-12(16)5-6-14(11)15(19)18(2)13-4-3-8-17-9-7-13/h5-6,10,13,17H,3-4,7-9H2,1-2H3.
What are the key properties of N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide?
N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide has a molecular weight of 325.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide is sourced from PubChem (CID 104974736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).