1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one

C31H35NO4 — CID 140911917

IUPAC1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1-c1ccccc1)C(=O)N1CCC(CCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C31H35NO4/c1-23(36-28-11-6-5-10-27(28)26-8-3-2-4-9-26)31(33)32-18-16-24(17-19-32)12-13-25-14-15-29-30(22-25)35-21-7-20-34-29/h2-6,8-11,14-15,22-24H,7,12-13,16-21H2,1H3
InChIKeyBDAUIDDKJWHQHT-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.15
Rot. Bonds7

About 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one (PubChem CID 140911917) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one
PubChem CID140911917
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one
SMILESCC(Oc1ccccc1-c1ccccc1)C(=O)N1CCC(CCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C31H35NO4/c1-23(36-28-11-6-5-10-27(28)26-8-3-2-4-9-26)31(33)32-18-16-24(17-19-32)12-13-25-14-15-29-30(22-25)35-21-7-20-34-29/h2-6,8-11,14-15,22-24H,7,12-13,16-21H2,1H3
InChIKeyBDAUIDDKJWHQHT-UHFFFAOYSA-N
XLogP6.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-(2-phenylphenyl)propan-1-one
CID 140911668
1-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-methyl-6-phenylphenoxy)propan-1-one
CID 140911745
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 46086708
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
CID 140911656
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one (CID 140911917) is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one is CC(Oc1ccccc1-c1ccccc1)C(=O)N1CCC(CCc2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one?
The InChIKey is BDAUIDDKJWHQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-23(36-28-11-6-5-10-27(28)26-8-3-2-4-9-26)31(33)32-18-16-24(17-19-32)12-13-25-14-15-29-30(22-25)35-21-7-20-34-29/h2-6,8-11,14-15,22-24H,7,12-13,16-21H2,1H3.
What are the key properties of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one?
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one has a molecular weight of 485.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)propan-1-one is sourced from PubChem (CID 140911917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).