1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine

C20H23NO2 — CID 129107625

IUPAC1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine
SMILESc1ccc2c(c1)OCC(c1ccc(CN3CCCC3)cc1)CO2
InChIInChI=1S/C20H23NO2/c1-2-6-20-19(5-1)22-14-18(15-23-20)17-9-7-16(8-10-17)13-21-11-3-4-12-21/h1-2,5-10,18H,3-4,11-15H2
InChIKeyVCQRHEJMZFUWCR-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.84
Rot. Bonds3

About 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine

1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine (PubChem CID 129107625) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine
PubChem CID129107625
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine
SMILESc1ccc2c(c1)OCC(c1ccc(CN3CCCC3)cc1)CO2
InChIInChI=1S/C20H23NO2/c1-2-6-20-19(5-1)22-14-18(15-23-20)17-9-7-16(8-10-17)13-21-11-3-4-12-21/h1-2,5-10,18H,3-4,11-15H2
InChIKeyVCQRHEJMZFUWCR-UHFFFAOYSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
1-benzylazepane
CID 10954328
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile
CID 71735716
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[4-(2-chloroethyl)phenyl]methyl]pyrrolidine
CID 69499407

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine (CID 129107625) is 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine is c1ccc2c(c1)OCC(c1ccc(CN3CCCC3)cc1)CO2.
What is the InChIKey of 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine?
The InChIKey is VCQRHEJMZFUWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-6-20-19(5-1)22-14-18(15-23-20)17-9-7-16(8-10-17)13-21-11-3-4-12-21/h1-2,5-10,18H,3-4,11-15H2.
What are the key properties of 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine?
1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine has a molecular weight of 309.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 129107625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).