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

C19H28N2O2 — CID 9036546

IUPACN-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O2/c1-15(2)18(19(23)21-12-8-3-4-9-13-21)20-17(22)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyVCDPEBODEKSRMS-SFHVURJKSA-N
MW316.44 g/mol
LogP2.77
Rot. Bonds5

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

N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 9036546) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID9036546
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC NameN-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O2/c1-15(2)18(19(23)21-12-8-3-4-9-13-21)20-17(22)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyVCDPEBODEKSRMS-SFHVURJKSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide;hydrochloride
CID 119373353
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
4-hydroxy-1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119251773
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-3-phenoxypropanamide
CID 110349075
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
2-(3,4-dimethoxyphenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]acetamide
CID 110349084
N-[1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 134021905
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 9036546) is N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is VCDPEBODEKSRMS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15(2)18(19(23)21-12-8-3-4-9-13-21)20-17(22)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,20,22)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 316.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 9036546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).