acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

C26H38N4O7 — CID 155940414

IUPACacetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)O.CC(=O)O.CC1CCN(C(=O)COc2ccccc2-c2nccn2[C@H]2CCNC[C@@H]2O)CC1
InChIInChI=1S/C22H30N4O3.2C2H4O2/c1-16-7-11-25(12-8-16)21(28)15-29-20-5-3-2-4-17(20)22-24-10-13-26(22)18-6-9-23-14-19(18)27;2*1-2(3)4/h2-5,10,13,16,18-19,23,27H,6-9,11-12,14-15H2,1H3;2*1H3,(H,3,4)/t18-,19-;;/m0../s1
InChIKeyXCVPIJARHARVBW-JYRWABTFSA-N
MW518.61 g/mol
LogP2.26
Rot. Bonds5

About acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 155940414) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Nameacetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID155940414
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Nameacetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)O.CC(=O)O.CC1CCN(C(=O)COc2ccccc2-c2nccn2[C@H]2CCNC[C@@H]2O)CC1
InChIInChI=1S/C22H30N4O3.2C2H4O2/c1-16-7-11-25(12-8-16)21(28)15-29-20-5-3-2-4-17(20)22-24-10-13-26(22)18-6-9-23-14-19(18)27;2*1-2(3)4/h2-5,10,13,16,18-19,23,27H,6-9,11-12,14-15H2,1H3;2*1H3,(H,3,4)/t18-,19-;;/m0../s1
InChIKeyXCVPIJARHARVBW-JYRWABTFSA-N
XLogP2.26
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S)-4-[2-[2-(2-hydroxyethoxy)phenyl]imidazol-1-yl]piperidin-3-ol
CID 154817273
(3S,4S)-4-[2-[2-(2-hydroxyethoxy)phenyl]imidazol-1-yl]piperidin-3-ol;dihydrochloride
CID 163334678
2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 154818401
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 120879746
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
2-[2-[1-(oxolan-3-yl)imidazol-2-yl]phenoxy]acetic acid
CID 154569273
1-(4-methylpiperidin-1-yl)-2-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
CID 50753324
N,N-dimethyl-1-[2-(2-phenylphenoxy)acetyl]piperidine-4-carboxamide
CID 78779545
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
2-(2-phenylphenoxy)-N-piperidin-3-ylacetamide;hydrochloride
CID 119424815
2-amino-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394230

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (CID 155940414) is acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is CC(=O)O.CC(=O)O.CC1CCN(C(=O)COc2ccccc2-c2nccn2[C@H]2CCNC[C@@H]2O)CC1.
What is the InChIKey of acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is XCVPIJARHARVBW-JYRWABTFSA-N. The full InChI is InChI=1S/C22H30N4O3.2C2H4O2/c1-16-7-11-25(12-8-16)21(28)15-29-20-5-3-2-4-17(20)22-24-10-13-26(22)18-6-9-23-14-19(18)27;2*1-2(3)4/h2-5,10,13,16,18-19,23,27H,6-9,11-12,14-15H2,1H3;2*1H3,(H,3,4)/t18-,19-;;/m0../s1.
What are the key properties of acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 518.61 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 155940414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).