(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one

C22H25NO3 — CID 26333026

IUPAC(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C22H25NO3/c24-22(23-12-6-1-2-7-13-23)15-19(17-8-4-3-5-9-17)18-10-11-20-21(14-18)26-16-25-20/h3-5,8-11,14,19H,1-2,6-7,12-13,15-16H2/t19-/m1/s1
InChIKeyUBWHLRKDXSPNMX-LJQANCHMSA-N
MW351.45 g/mol
LogP4.34
Rot. Bonds4

About (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one

(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one (PubChem CID 26333026) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
PubChem CID26333026
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C22H25NO3/c24-22(23-12-6-1-2-7-13-23)15-19(17-8-4-3-5-9-17)18-10-11-20-21(14-18)26-16-25-20/h3-5,8-11,14,19H,1-2,6-7,12-13,15-16H2/t19-/m1/s1
InChIKeyUBWHLRKDXSPNMX-LJQANCHMSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 42361312
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one?
The IUPAC name of (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one (CID 26333026) is (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one?
The canonical SMILES for (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one is O=C(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one?
The InChIKey is UBWHLRKDXSPNMX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO3/c24-22(23-12-6-1-2-7-13-23)15-19(17-8-4-3-5-9-17)18-10-11-20-21(14-18)26-16-25-20/h3-5,8-11,14,19H,1-2,6-7,12-13,15-16H2/t19-/m1/s1.
What are the key properties of (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one?
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 26333026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).