4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane

C20H28ClN3O2 — CID 142349481

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C
InChIInChI=1S/C18H22ClN3O2.C2H6/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;1-2/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2H3
InChIKeyOFEICLRPJNCEJZ-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.03
Rot. Bonds4

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane (PubChem CID 142349481) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane
PubChem CID142349481
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C
InChIInChI=1S/C18H22ClN3O2.C2H6/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;1-2/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2H3
InChIKeyOFEICLRPJNCEJZ-UHFFFAOYSA-N
XLogP4.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-[(3-chlorophenyl)methyl]pyrrole-2-carboxylic Acid
CID 5071702
1-[(6-Tert-butyl-3-pyridinyl)methyl]-7-chloroindole-2-carboxylic acid
CID 127049674
N-(3-chlorobenzyl)indole-2-carboxylic Acid
CID 22310877
1-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid
CID 4120055
5-(m-Chlorobenzylamino)-pyridine-2-carboxylic acid
CID 12640190
5-[(3,4-Dichlorophenyl)methyl-methylamino]pyridine-2-carboxylic acid
CID 12640199
5-(N-methyl-N-m-chlorobenzylamino)-pyridine-2-carboxylic acid
CID 12640200
5-[Bis[(3-chlorophenyl)methyl]amino]pyridine-2-carboxylic acid
CID 12640230
5-[(2-Chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 12640173
5-[(4-Chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 12640175
5-[(3-Chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
CID 12640229

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane (CID 142349481) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane is CC.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane?
The InChIKey is OFEICLRPJNCEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.C2H6/c1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;1-2/h3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane has a molecular weight of 377.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 142349481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).