[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone

C36H46N4O6 — CID 98311938

IUPAC[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(CC[C@@H](O)COc2ccc(OC[C@@H](O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C36H46N4O6/c41-31(15-17-37-19-23-39(24-20-37)35(43)29-7-3-1-4-8-29)27-45-33-11-13-34(14-12-33)46-28-32(42)16-18-38-21-25-40(26-22-38)36(44)30-9-5-2-6-10-30/h1-14,31-32,41-42H,15-28H2/t31-,32+
InChIKeyJIDZGGPXUDKLPQ-MEKGRNQZSA-N
MW630.79 g/mol
LogP2.86
Rot. Bonds14

About [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone

[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone (PubChem CID 98311938) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
PubChem CID98311938
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Name[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(CC[C@@H](O)COc2ccc(OC[C@@H](O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C36H46N4O6/c41-31(15-17-37-19-23-39(24-20-37)35(43)29-7-3-1-4-8-29)27-45-33-11-13-34(14-12-33)46-28-32(42)16-18-38-21-25-40(26-22-38)36(44)30-9-5-2-6-10-30/h1-14,31-32,41-42H,15-28H2/t31-,32+
InChIKeyJIDZGGPXUDKLPQ-MEKGRNQZSA-N
XLogP2.86
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 3131868
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
CID 126476891
[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78849354
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
1-[4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 46596157

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone (CID 98311938) is [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(CC[C@@H](O)COc2ccc(OC[C@@H](O)CCN3CCN(C(=O)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is JIDZGGPXUDKLPQ-MEKGRNQZSA-N. The full InChI is InChI=1S/C36H46N4O6/c41-31(15-17-37-19-23-39(24-20-37)35(43)29-7-3-1-4-8-29)27-45-33-11-13-34(14-12-33)46-28-32(42)16-18-38-21-25-40(26-22-38)36(44)30-9-5-2-6-10-30/h1-14,31-32,41-42H,15-28H2/t31-,32+.
What are the key properties of [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone?
[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 630.79 g/mol, XLogP of 2.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 98311938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).