1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone

C22H35N3O2 — CID 72842287

IUPAC1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1
InChIInChI=1S/C22H35N3O2/c1-18(27)20-7-5-19(6-8-20)16-24-10-9-22(21(17-24)4-3-15-26)25-13-11-23(2)12-14-25/h5-8,21-22,26H,3-4,9-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyGITIZEDCLLGCIO-YADHBBJMSA-N
MW373.54 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone

1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 72842287) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID72842287
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1
InChIInChI=1S/C22H35N3O2/c1-18(27)20-7-5-19(6-8-20)16-24-10-9-22(21(17-24)4-3-15-26)25-13-11-23(2)12-14-25/h5-8,21-22,26H,3-4,9-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyGITIZEDCLLGCIO-YADHBBJMSA-N
XLogP2.10
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 72837100
3-[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72880230
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
3-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 133137990
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
3-[(3S,4R)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 133115109
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone (CID 72842287) is 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1.
What is the InChIKey of 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is GITIZEDCLLGCIO-YADHBBJMSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-18(27)20-7-5-19(6-8-20)16-24-10-9-22(21(17-24)4-3-15-26)25-13-11-23(2)12-14-25/h5-8,21-22,26H,3-4,9-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 373.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 72842287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).