3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C17H33N3O3 — CID 95127390

IUPAC3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCN2CCN(CCOCCO)CC2)C1
InChIInChI=1S/C17H33N3O3/c1-16-3-2-5-20(15-16)17(22)4-6-18-7-9-19(10-8-18)11-13-23-14-12-21/h16,21H,2-15H2,1H3/t16-/m0/s1
InChIKeyFALDZTHAMUCKDW-INIZCTEOSA-N
MW327.47 g/mol
LogP0.26
Rot. Bonds8

About 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 95127390) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID95127390
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCN2CCN(CCOCCO)CC2)C1
InChIInChI=1S/C17H33N3O3/c1-16-3-2-5-20(15-16)17(22)4-6-18-7-9-19(10-8-18)11-13-23-14-12-21/h16,21H,2-15H2,1H3/t16-/m0/s1
InChIKeyFALDZTHAMUCKDW-INIZCTEOSA-N
XLogP0.26
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 111432780
3-(4-acetylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109018325
1-(3-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82021369
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 79160343
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
1-(3-aminopiperidin-1-yl)-3-(4-ethylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119379909
2-(2-pyrrolidin-1-ylethoxy)ethanol
CID 10080651
3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 95124446
1-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]ethanol
CID 103684371

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 95127390) is 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is C[C@H]1CCCN(C(=O)CCN2CCN(CCOCCO)CC2)C1.
What is the InChIKey of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is FALDZTHAMUCKDW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-16-3-2-5-20(15-16)17(22)4-6-18-7-9-19(10-8-18)11-13-23-14-12-21/h16,21H,2-15H2,1H3/t16-/m0/s1.
What are the key properties of 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 327.47 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 95127390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).