1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone

C22H28N2O — CID 95724805

IUPAC1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCN(C)[C@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H28N2O/c1-23(2)21-9-6-15-24(16-14-21)22(25)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m0/s1
InChIKeyZOIUYRQKLJXIGG-NRFANRHFSA-N
MW336.48 g/mol
LogP3.84
Rot. Bonds4

About 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone

1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 95724805) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID95724805
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCN(C)[C@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H28N2O/c1-23(2)21-9-6-15-24(16-14-21)22(25)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m0/s1
InChIKeyZOIUYRQKLJXIGG-NRFANRHFSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
3-[(3R)-1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25452719
2-(4-aminophenyl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900175
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone (CID 95724805) is 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone is CN(C)[C@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is ZOIUYRQKLJXIGG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O/c1-23(2)21-9-6-15-24(16-14-21)22(25)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 336.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 95724805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).