3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide

C18H25BrN2O2 — CID 108967044

IUPAC3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C18H25BrN2O2/c1-13-8-9-14(12-15(13)19)20-16(22)18(2,3)17(23)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyOQJQBKKFBLOXIF-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.12
Rot. Bonds3

About 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide

3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108967044) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108967044
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C18H25BrN2O2/c1-13-8-9-14(12-15(13)19)20-16(22)18(2,3)17(23)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,22)
InChIKeyOQJQBKKFBLOXIF-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967055
N-(3-acetylphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958859
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958504
methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
N-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958898
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958892
2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108958446
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
CID 778184
2-amino-N-(3-bromo-4-methylphenyl)-2-methylbutanamide
CID 79810570
3-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961240

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide (CID 108967044) is 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide is Cc1ccc(NC(=O)C(C)(C)C(=O)N2CCCCCC2)cc1Br.
What is the InChIKey of 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is OQJQBKKFBLOXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-13-8-9-14(12-15(13)19)20-16(22)18(2,3)17(23)21-10-6-4-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,22).
What are the key properties of 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide?
3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 381.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108967044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).