N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide

C28H37N3O2 — CID 95832143

IUPACN-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C28H37N3O2/c1-22(32)29-26-12-10-24(11-13-26)21-30-18-15-25(16-19-30)27-9-5-6-17-31(28(27)33)20-14-23-7-3-2-4-8-23/h2-4,7-8,10-13,25,27H,5-6,9,14-21H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeyBGWWDXRHYWIBED-MHZLTWQESA-N
MW447.62 g/mol
LogP4.73
Rot. Bonds7

About N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide

N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide (PubChem CID 95832143) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
PubChem CID95832143
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC NameN-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C28H37N3O2/c1-22(32)29-26-12-10-24(11-13-26)21-30-18-15-25(16-19-30)27-9-5-6-17-31(28(27)33)20-14-23-7-3-2-4-8-23/h2-4,7-8,10-13,25,27H,5-6,9,14-21H2,1H3,(H,29,32)/t27-/m0/s1
InChIKeyBGWWDXRHYWIBED-MHZLTWQESA-N
XLogP4.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261906
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
2-[4-(1-benzyl-2-oxoazepan-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 110268457
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
(3R)-1-benzyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 92631303
(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631310
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
N-[4-[[4-[(2S)-oxetan-2-yl]-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 135329983
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
N-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]acetamide;hydrochloride
CID 118025180

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide (CID 95832143) is N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is BGWWDXRHYWIBED-MHZLTWQESA-N. The full InChI is InChI=1S/C28H37N3O2/c1-22(32)29-26-12-10-24(11-13-26)21-30-18-15-25(16-19-30)27-9-5-6-17-31(28(27)33)20-14-23-7-3-2-4-8-23/h2-4,7-8,10-13,25,27H,5-6,9,14-21H2,1H3,(H,29,32)/t27-/m0/s1.
What are the key properties of N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 447.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 95832143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).