4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

C22H24ClN3O2 — CID 55559804

IUPAC4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-24-22(28)19-8-5-17(6-9-19)7-10-21(27)26-13-11-25(12-14-26)16-18-3-2-4-20(23)15-18/h2-10,15H,11-14,16H2,1H3,(H,24,28)/b10-7+
InChIKeyRTHKQDMLWGFUDV-JXMROGBWSA-N
MW397.91 g/mol
LogP3.06
Rot. Bonds5

About 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 55559804) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID55559804
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-24-22(28)19-8-5-17(6-9-19)7-10-21(27)26-13-11-25(12-14-26)16-18-3-2-4-20(23)15-18/h2-10,15H,11-14,16H2,1H3,(H,24,28)/b10-7+
InChIKeyRTHKQDMLWGFUDV-JXMROGBWSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55778658
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19323565
N-[[4-(methylcarbamoyl)phenyl]methyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 134006341
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9180616
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 55559804) is 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is RTHKQDMLWGFUDV-JXMROGBWSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-24-22(28)19-8-5-17(6-9-19)7-10-21(27)26-13-11-25(12-14-26)16-18-3-2-4-20(23)15-18/h2-10,15H,11-14,16H2,1H3,(H,24,28)/b10-7+.
What are the key properties of 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 397.91 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 55559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).