(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide

C22H26ClN3O — CID 38756154

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O/c1-18-7-8-19(17-21(18)23)9-10-22(27)24-11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,27)/b10-9+
InChIKeyLNXMFRHTASYUFG-MDZDMXLPSA-N
MW383.92 g/mol
LogP3.60
Rot. Bonds6

About (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide (PubChem CID 38756154) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
PubChem CID38756154
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O/c1-18-7-8-19(17-21(18)23)9-10-22(27)24-11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,27)/b10-9+
InChIKeyLNXMFRHTASYUFG-MDZDMXLPSA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide (CID 38756154) is (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is LNXMFRHTASYUFG-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-18-7-8-19(17-21(18)23)9-10-22(27)24-11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3,(H,24,27)/b10-9+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 383.92 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 38756154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).