propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

C19H22ClN3O2 — CID 3783311

IUPACpropan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3O2/c1-14(2)25-19(24)17-7-4-8-21-18(17)23-11-9-22(10-12-23)16-6-3-5-15(20)13-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyAEBHMQALVKZIOJ-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.63
Rot. Bonds4

About propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 3783311) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID3783311
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Namepropan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3O2/c1-14(2)25-19(24)17-7-4-8-21-18(17)23-11-9-22(10-12-23)16-6-3-5-15(20)13-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyAEBHMQALVKZIOJ-UHFFFAOYSA-N
XLogP3.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 3783311) is propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AEBHMQALVKZIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-14(2)25-19(24)17-7-4-8-21-18(17)23-11-9-22(10-12-23)16-6-3-5-15(20)13-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 3783311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).