(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one

C17H27N2O2+ — CID 9180724

IUPAC(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
SMILESCC[C@@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](CC)CC1
InChIInChI=1S/C17H26N2O2/c1-4-16(21-15-8-6-14(3)7-9-15)17(20)19-12-10-18(5-2)11-13-19/h6-9,16H,4-5,10-13H2,1-3H3/p+1/t16-/m1/s1
InChIKeyDGOOJUJXICWKHF-MRXNPFEDSA-O
MW291.42 g/mol
LogP0.90
Rot. Bonds5

About (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one (PubChem CID 9180724) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
PubChem CID9180724
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
SMILESCC[C@@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](CC)CC1
InChIInChI=1S/C17H26N2O2/c1-4-16(21-15-8-6-14(3)7-9-15)17(20)19-12-10-18(5-2)11-13-19/h6-9,16H,4-5,10-13H2,1-3H3/p+1/t16-/m1/s1
InChIKeyDGOOJUJXICWKHF-MRXNPFEDSA-O
XLogP0.90
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
CID 9172627
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 9173669
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 17250166
2-(4-methylphenoxy)butanamide
CID 4980758
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one?
The IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one (CID 9180724) is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one?
The canonical SMILES for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one is CC[C@@H](Oc1ccc(C)cc1)C(=O)N1CC[NH+](CC)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one?
The InChIKey is DGOOJUJXICWKHF-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-4-16(21-15-8-6-14(3)7-9-15)17(20)19-12-10-18(5-2)11-13-19/h6-9,16H,4-5,10-13H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one?
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one has a molecular weight of 291.42 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 9180724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).