2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H26ClN3O2 — CID 24842047

IUPAC2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O2/c1-16(20(26)24-9-2-3-10-24)22-11-13-23(14-12-22)19(25)8-7-17-5-4-6-18(21)15-17/h4-8,15-16H,2-3,9-14H2,1H3/b8-7+
InChIKeyNELFLVULPXMVNC-BQYQJAHWSA-N
MW375.90 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 24842047) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID24842047
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O2/c1-16(20(26)24-9-2-3-10-24)22-11-13-23(14-12-22)19(25)8-7-17-5-4-6-18(21)15-17/h4-8,15-16H,2-3,9-14H2,1H3/b8-7+
InChIKeyNELFLVULPXMVNC-BQYQJAHWSA-N
XLogP2.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 24842047) is 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NELFLVULPXMVNC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-16(20(26)24-9-2-3-10-24)22-11-13-23(14-12-22)19(25)8-7-17-5-4-6-18(21)15-17/h4-8,15-16H,2-3,9-14H2,1H3/b8-7+.
What are the key properties of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 375.90 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 24842047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).