3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine

C26H27NO3 — CID 19004211

IUPAC3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
SMILESc1ccc(C(OCC2CCN(Cc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-3-7-22(8-4-1)26(23-9-5-2-6-10-23)28-18-21-13-14-27(17-21)16-20-11-12-24-25(15-20)30-19-29-24/h1-12,15,21,26H,13-14,16-19H2
InChIKeyPSNHFMVBEJDQKN-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.04
Rot. Bonds7

About 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine

3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine (PubChem CID 19004211) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
PubChem CID19004211
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
SMILESc1ccc(C(OCC2CCN(Cc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-3-7-22(8-4-1)26(23-9-5-2-6-10-23)28-18-21-13-14-27(17-21)16-20-11-12-24-25(15-20)30-19-29-24/h1-12,15,21,26H,13-14,16-19H2
InChIKeyPSNHFMVBEJDQKN-UHFFFAOYSA-N
XLogP5.04
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
2-[4-(benzhydryloxymethyl)piperidin-1-yl]ethanamine
CID 54215740
N-benzhydryl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetamide
CID 10344048
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
CID 124909525
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779

Frequently Asked Questions

What is the IUPAC name of 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine?
The IUPAC name of 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine (CID 19004211) is 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine.
What is the SMILES notation for 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine?
The canonical SMILES for 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine is c1ccc(C(OCC2CCN(Cc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1.
What is the InChIKey of 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine?
The InChIKey is PSNHFMVBEJDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-7-22(8-4-1)26(23-9-5-2-6-10-23)28-18-21-13-14-27(17-21)16-20-11-12-24-25(15-20)30-19-29-24/h1-12,15,21,26H,13-14,16-19H2.
What are the key properties of 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine?
3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine has a molecular weight of 401.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine is sourced from PubChem (CID 19004211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).