methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate

C14H17ClN2O2 — CID 79889359

IUPACmethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O2/c1-19-14(18)5-6-16-7-9-17(10-8-16)13-4-2-3-12(15)11-13/h2-6,11H,7-10H2,1H3
InChIKeyIARYCBZLWQMSRJ-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate

methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate (PubChem CID 79889359) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
PubChem CID79889359
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Namemethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
SMILESCOC(=O)C=CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O2/c1-19-14(18)5-6-16-7-9-17(10-8-16)13-4-2-3-12(15)11-13/h2-6,11H,7-10H2,1H3
InChIKeyIARYCBZLWQMSRJ-UHFFFAOYSA-N
XLogP2.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoate
CID 851909
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoate
CID 79896494
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906
4-(3-chlorophenyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 110675953
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 44901895
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate (CID 79889359) is methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate is COC(=O)C=CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate?
The InChIKey is IARYCBZLWQMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-19-14(18)5-6-16-7-9-17(10-8-16)13-4-2-3-12(15)11-13/h2-6,11H,7-10H2,1H3.
What are the key properties of methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate?
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate has a molecular weight of 280.76 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 79889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).