1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one

C29H31NO3 — CID 140911668

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one
SMILESO=C(CCc1ccccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H31NO3/c31-29(15-13-25-8-4-5-9-26(25)24-6-2-1-3-7-24)30-18-16-22(17-19-30)10-11-23-12-14-27-28(20-23)33-21-32-27/h1-9,12,14,20,22H,10-11,13,15-19,21H2
InChIKeyQJJWOUHDDLGKCG-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.89
Rot. Bonds7

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one (PubChem CID 140911668) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one
PubChem CID140911668
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one
SMILESO=C(CCc1ccccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H31NO3/c31-29(15-13-25-8-4-5-9-26(25)24-6-2-1-3-7-24)30-18-16-22(17-19-30)10-11-23-12-14-27-28(20-23)33-21-32-27/h1-9,12,14,20,22H,10-11,13,15-19,21H2
InChIKeyQJJWOUHDDLGKCG-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
CID 140911656
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one
CID 140911917
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 46086708
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one (CID 140911668) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one is O=C(CCc1ccccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one?
The InChIKey is QJJWOUHDDLGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c31-29(15-13-25-8-4-5-9-26(25)24-6-2-1-3-7-24)30-18-16-22(17-19-30)10-11-23-12-14-27-28(20-23)33-21-32-27/h1-9,12,14,20,22H,10-11,13,15-19,21H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one?
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one has a molecular weight of 441.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-3-(2-phenylphenyl)propan-1-one is sourced from PubChem (CID 140911668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).