methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate

C15H21ClN2O3 — CID 110027492

IUPACmethyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21ClN2O3/c1-21-15(20)12-2-3-14(16)13(10-12)11-18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9,11H2,1H3
InChIKeyGSEOUNUFNZIPJQ-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.24
Rot. Bonds5

About methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate (PubChem CID 110027492) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
PubChem CID110027492
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21ClN2O3/c1-21-15(20)12-2-3-14(16)13(10-12)11-18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9,11H2,1H3
InChIKeyGSEOUNUFNZIPJQ-UHFFFAOYSA-N
XLogP1.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 66598169
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate (CID 110027492) is methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cl)c(CN2CCN(CCO)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is GSEOUNUFNZIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-21-15(20)12-2-3-14(16)13(10-12)11-18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9,11H2,1H3.
What are the key properties of methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 312.80 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 110027492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).