(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C17H30N2O2+2 — CID 6948198

IUPAC(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C)cc2C)CC1
InChIInChI=1S/C17H28N2O2/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)11-15(17)3/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3/p+2/t16-/m1/s1
InChIKeyZMXRQPYWTHNBTE-MRXNPFEDSA-P
MW294.44 g/mol
LogP-1.15
Rot. Bonds6

About (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 6948198) has the molecular formula C17H30N2O2+2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID6948198
Molecular FormulaC17H30N2O2+2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C)cc2C)CC1
InChIInChI=1S/C17H28N2O2/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)11-15(17)3/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3/p+2/t16-/m1/s1
InChIKeyZMXRQPYWTHNBTE-MRXNPFEDSA-P
XLogP-1.15
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 7058701
(2S)-1-(2,6-dimethoxyphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6933685
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 2134492
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 7421058
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 6948198) is (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C)cc2C)CC1.
What is the InChIKey of (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is ZMXRQPYWTHNBTE-MRXNPFEDSA-P. The full InChI is InChI=1S/C17H28N2O2/c1-4-18-7-9-19(10-8-18)12-16(20)13-21-17-6-5-14(2)11-15(17)3/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3/p+2/t16-/m1/s1.
What are the key properties of (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 294.44 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 6948198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).