ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate

C18H28ClN2O4+ — CID 6981409

IUPACethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@@H](O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C18H27ClN2O4/c1-4-24-18(23)21-7-5-20(6-8-21)11-15(22)12-25-16-9-13(2)17(19)14(3)10-16/h9-10,15,22H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyQSQCAJDUWGKIOT-OAHLLOKOSA-O
MW371.89 g/mol
LogP1.05
Rot. Bonds6

About ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate (PubChem CID 6981409) has the molecular formula C18H28ClN2O4+ and a molecular weight of 371.89 g/mol. Its IUPAC name is ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
PubChem CID6981409
Molecular FormulaC18H28ClN2O4+
Molecular Weight371.89 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@@H](O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C18H27ClN2O4/c1-4-24-18(23)21-7-5-20(6-8-21)11-15(22)12-25-16-9-13(2)17(19)14(3)10-16/h9-10,15,22H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyQSQCAJDUWGKIOT-OAHLLOKOSA-O
XLogP1.05
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
CID 7176533
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-4-ium-1-yl]-morpholin-4-ylmethanone
CID 7126450
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate (CID 6981409) is ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@@H](O)COc2cc(C)c(Cl)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is QSQCAJDUWGKIOT-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H27ClN2O4/c1-4-24-18(23)21-7-5-20(6-8-21)11-15(22)12-25-16-9-13(2)17(19)14(3)10-16/h9-10,15,22H,4-8,11-12H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 371.89 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).