methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C17H20ClN3O2 — CID 120768800

IUPACmethyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCNCC2c2ccccc2Cl)c[nH]1
InChIInChI=1S/C17H20ClN3O2/c1-23-17(22)15-8-12(9-20-15)11-21-7-6-19-10-16(21)13-4-2-3-5-14(13)18/h2-5,8-9,16,19-20H,6-7,10-11H2,1H3
InChIKeyUVLOYHDWWCRCSJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120768800) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID120768800
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Namemethyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCNCC2c2ccccc2Cl)c[nH]1
InChIInChI=1S/C17H20ClN3O2/c1-23-17(22)15-8-12(9-20-15)11-21-7-6-19-10-16(21)13-4-2-3-5-14(13)18/h2-5,8-9,16,19-20H,6-7,10-11H2,1H3
InChIKeyUVLOYHDWWCRCSJ-UHFFFAOYSA-N
XLogP2.60
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate
CID 120767862
N-[4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide;hydrochloride
CID 120768769
2-(2-chlorophenyl)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperazine
CID 120768816
2-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 120768884
2-[2-(2-chlorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120757474
N-benzyl-2-[2-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 120757524
2-[2-(2-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 120757480
N-(4-acetamidophenyl)-2-[2-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 120757424
2-(2-chlorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]piperazine
CID 120768834
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
1-[(5-bromo-3-pyridinyl)methyl]-2-(2-chlorophenyl)piperazine;hydrochloride
CID 120768777
N-[4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 120757352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 120768800) is methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCNCC2c2ccccc2Cl)c[nH]1.
What is the InChIKey of methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is UVLOYHDWWCRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-23-17(22)15-8-12(9-20-15)11-21-7-6-19-10-16(21)13-4-2-3-5-14(13)18/h2-5,8-9,16,19-20H,6-7,10-11H2,1H3.
What are the key properties of methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120768800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).