[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone

C28H30N2O5 — CID 30731710

IUPAC[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H30N2O5/c31-24(19-33-25-9-7-23(8-10-25)28(32)22-4-2-1-3-5-22)18-30-14-12-29(13-15-30)17-21-6-11-26-27(16-21)35-20-34-26/h1-11,16,24,31H,12-15,17-20H2/t24-/m1/s1
InChIKeyMFYVVMHPQNIUJL-XMMPIXPASA-N
MW474.56 g/mol
LogP3.20
Rot. Bonds9

About [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 30731710) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID30731710
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H30N2O5/c31-24(19-33-25-9-7-23(8-10-25)28(32)22-4-2-1-3-5-22)18-30-14-12-29(13-15-30)17-21-6-11-26-27(16-21)35-20-34-26/h1-11,16,24,31H,12-15,17-20H2/t24-/m1/s1
InChIKeyMFYVVMHPQNIUJL-XMMPIXPASA-N
XLogP3.20
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-phenylphenoxy)propan-2-ol
CID 43842329
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147889
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 30731710) is [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is MFYVVMHPQNIUJL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O5/c31-24(19-33-25-9-7-23(8-10-25)28(32)22-4-2-1-3-5-22)18-30-14-12-29(13-15-30)17-21-6-11-26-27(16-21)35-20-34-26/h1-11,16,24,31H,12-15,17-20H2/t24-/m1/s1.
What are the key properties of [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 474.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 30731710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).