methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate

C19H28ClN3O2 — CID 120850183

IUPACmethyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(Cl)c1)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-25-19(24)18(16-3-2-4-17(20)13-16)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h2-4,13,15,18,21H,5-12,14H2,1H3
InChIKeyBJJPOIPWWOYJSE-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate

methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate (PubChem CID 120850183) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
PubChem CID120850183
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Namemethyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(Cl)c1)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-25-19(24)18(16-3-2-4-17(20)13-16)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h2-4,13,15,18,21H,5-12,14H2,1H3
InChIKeyBJJPOIPWWOYJSE-UHFFFAOYSA-N
XLogP2.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-chlorophenyl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetate;hydrochloride
CID 120904366
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(3-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119932156
methyl 2-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)acetate
CID 146045375
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677
methyl (2R)-2-(3-chlorophenyl)-2-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]acetate
CID 97064150
methyl 3-(3-chlorophenoxy)-2-piperidin-4-ylpropanoate
CID 117239760
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119716831
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
CID 117243277

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate (CID 120850183) is methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate is COC(=O)C(c1cccc(Cl)c1)N1CCN(CC2CCNCC2)CC1.
What is the InChIKey of methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate?
The InChIKey is BJJPOIPWWOYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-25-19(24)18(16-3-2-4-17(20)13-16)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h2-4,13,15,18,21H,5-12,14H2,1H3.
What are the key properties of methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate?
methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate has a molecular weight of 365.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 120850183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).