N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C19H28N2O2 — CID 51147508

IUPACN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCCCCC2)C(C)C)c1
InChIInChI=1S/C19H28N2O2/c1-14(2)17(19(23)21-11-6-4-5-7-12-21)20-18(22)16-10-8-9-15(3)13-16/h8-10,13-14,17H,4-7,11-12H2,1-3H3,(H,20,22)
InChIKeyVAVXSPBDLKZISP-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.15
Rot. Bonds4

About N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 51147508) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID51147508
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCCCCC2)C(C)C)c1
InChIInChI=1S/C19H28N2O2/c1-14(2)17(19(23)21-11-6-4-5-7-12-21)20-18(22)16-10-8-9-15(3)13-16/h8-10,13-14,17H,4-7,11-12H2,1-3H3,(H,20,22)
InChIKeyVAVXSPBDLKZISP-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
N-[(2R)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 25473963
3-methyl-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198790
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119258876
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
CID 55451749

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 51147508) is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)N2CCCCCC2)C(C)C)c1.
What is the InChIKey of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is VAVXSPBDLKZISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)17(19(23)21-11-6-4-5-7-12-21)20-18(22)16-10-8-9-15(3)13-16/h8-10,13-14,17H,4-7,11-12H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 316.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 51147508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).