2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C25H32N2O3 — CID 26520874

IUPAC2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O3/c1-3-21(19-9-7-18(2)8-10-19)26-25(28)17-27-13-4-6-22(27)20-11-12-23-24(16-20)30-15-5-14-29-23/h7-12,16,21-22H,3-6,13-15,17H2,1-2H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyMMLOCJHQBNKCNH-FCHUYYIVSA-N
MW408.54 g/mol
LogP4.56
Rot. Bonds6

About 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 26520874) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID26520874
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O3/c1-3-21(19-9-7-18(2)8-10-19)26-25(28)17-27-13-4-6-22(27)20-11-12-23-24(16-20)30-15-5-14-29-23/h7-12,16,21-22H,3-6,13-15,17H2,1-2H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyMMLOCJHQBNKCNH-FCHUYYIVSA-N
XLogP4.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 124820587
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 26515050
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 124728540
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 124741942
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933479
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933477
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 124819767
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 26520874) is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(C)cc1.
What is the InChIKey of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is MMLOCJHQBNKCNH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-21(19-9-7-18(2)8-10-19)26-25(28)17-27-13-4-6-22(27)20-11-12-23-24(16-20)30-15-5-14-29-23/h7-12,16,21-22H,3-6,13-15,17H2,1-2H3,(H,26,28)/t21-,22+/m0/s1.
What are the key properties of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 408.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 26520874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).