1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one

C23H38N4O3 — CID 45175842

IUPAC1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one
SMILESCCN1CCN(CC(O)COc2cccc(CNCCN3CCCCC3=O)c2)CC1
InChIInChI=1S/C23H38N4O3/c1-2-25-12-14-26(15-13-25)18-21(28)19-30-22-7-5-6-20(16-22)17-24-9-11-27-10-4-3-8-23(27)29/h5-7,16,21,24,28H,2-4,8-15,17-19H2,1H3
InChIKeyWYPISUMKDNEBMU-UHFFFAOYSA-N
MW418.58 g/mol
LogP1.17
Rot. Bonds11

About 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one

1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one (PubChem CID 45175842) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one
PubChem CID45175842
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one
SMILESCCN1CCN(CC(O)COc2cccc(CNCCN3CCCCC3=O)c2)CC1
InChIInChI=1S/C23H38N4O3/c1-2-25-12-14-26(15-13-25)18-21(28)19-30-22-7-5-6-20(16-22)17-24-9-11-27-10-4-3-8-23(27)29/h5-7,16,21,24,28H,2-4,8-15,17-19H2,1H3
InChIKeyWYPISUMKDNEBMU-UHFFFAOYSA-N
XLogP1.17
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
1-[2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 95325339
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25384279
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one (CID 45175842) is 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one is CCN1CCN(CC(O)COc2cccc(CNCCN3CCCCC3=O)c2)CC1.
What is the InChIKey of 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one?
The InChIKey is WYPISUMKDNEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-2-25-12-14-26(15-13-25)18-21(28)19-30-22-7-5-6-20(16-22)17-24-9-11-27-10-4-3-8-23(27)29/h5-7,16,21,24,28H,2-4,8-15,17-19H2,1H3.
What are the key properties of 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one?
1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one has a molecular weight of 418.58 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one is sourced from PubChem (CID 45175842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).