2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C25H32N2O3 — CID 98430569

IUPAC2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C25H32N2O3/c1-19(28)23(17-20-9-5-3-6-10-20)26-25(29)18-27-16-8-4-7-11-24(27)21-12-14-22(30-2)15-13-21/h3,5-6,9-10,12-15,23-24H,4,7-8,11,16-18H2,1-2H3,(H,26,29)/t23-,24+/m1/s1
InChIKeyRNVFZJHRROIHHK-RPWUZVMVSA-N
MW408.54 g/mol
LogP3.93
Rot. Bonds8

About 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 98430569) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID98430569
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C25H32N2O3/c1-19(28)23(17-20-9-5-3-6-10-20)26-25(29)18-27-16-8-4-7-11-24(27)21-12-14-22(30-2)15-13-21/h3,5-6,9-10,12-15,23-24H,4,7-8,11,16-18H2,1-2H3,(H,26,29)/t23-,24+/m1/s1
InChIKeyRNVFZJHRROIHHK-RPWUZVMVSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
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2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
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2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130407
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
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N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
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N-[(2-fluorophenyl)carbamoyl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 9292636
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 98430569) is 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is COc1ccc([C@@H]2CCCCCN2CC(=O)N[C@H](Cc2ccccc2)C(C)=O)cc1.
What is the InChIKey of 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is RNVFZJHRROIHHK-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19(28)23(17-20-9-5-3-6-10-20)26-25(29)18-27-16-8-4-7-11-24(27)21-12-14-22(30-2)15-13-21/h3,5-6,9-10,12-15,23-24H,4,7-8,11,16-18H2,1-2H3,(H,26,29)/t23-,24+/m1/s1.
What are the key properties of 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 408.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98430569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).