[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone

C16H22ClN3O — CID 63138572

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CCNC1
InChIInChI=1S/C16H22ClN3O/c1-16(6-7-18-12-16)15(21)20-10-8-19(9-11-20)14-5-3-2-4-13(14)17/h2-5,18H,6-12H2,1H3
InChIKeyLWQURYRRDRXCEK-UHFFFAOYSA-N
MW307.82 g/mol
LogP1.99
Rot. Bonds2

About [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone

[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone (PubChem CID 63138572) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
PubChem CID63138572
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CCNC1
InChIInChI=1S/C16H22ClN3O/c1-16(6-7-18-12-16)15(21)20-10-8-19(9-11-20)14-5-3-2-4-13(14)17/h2-5,18H,6-12H2,1H3
InChIKeyLWQURYRRDRXCEK-UHFFFAOYSA-N
XLogP1.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone (CID 63138572) is [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone is CC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CCNC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone?
The InChIKey is LWQURYRRDRXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-16(6-7-18-12-16)15(21)20-10-8-19(9-11-20)14-5-3-2-4-13(14)17/h2-5,18H,6-12H2,1H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone has a molecular weight of 307.82 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 63138572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).