N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide

C25H32N2O3 — CID 27074533

IUPACN-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H32N2O3/c1-19(2)27(17-20-8-4-3-5-9-20)25(28)18-26-13-6-10-22(26)21-11-12-23-24(16-21)30-15-7-14-29-23/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyBNTWZEUKPFMCKN-QFIPXVFZSA-N
MW408.54 g/mol
LogP4.42
Rot. Bonds6

About N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide

N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide (PubChem CID 27074533) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
PubChem CID27074533
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H32N2O3/c1-19(2)27(17-20-8-4-3-5-9-20)25(28)18-26-13-6-10-22(26)21-11-12-23-24(16-21)30-15-7-14-29-23/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyBNTWZEUKPFMCKN-QFIPXVFZSA-N
XLogP4.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethyl-N-phenylacetamide
CID 47014042
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 124819767
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
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-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78788236
N-benzyl-2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 111106959
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide (CID 27074533) is N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is BNTWZEUKPFMCKN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19(2)27(17-20-8-4-3-5-9-20)25(28)18-26-13-6-10-22(26)21-11-12-23-24(16-21)30-15-7-14-29-23/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide?
N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 408.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 27074533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).