N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C22H24Cl3N3O2 — CID 4619915

About N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 4619915) has the molecular formula C22H24Cl3N3O2 and a molecular weight of 468.81 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 4619915
• Molecular Formula: C22H24Cl3N3O2
• Molecular Weight: 468.81 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• SMILES: CCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2cc(Cl)cc(Cl)c2OC)CC1
• InChI: InChI=1S/C22H24Cl3N3O2/c1-3-27-9-11-28(12-10-27)21-17(24)5-4-6-19(21)26-20(29)8-7-15-13-16(23)14-18(25)22(15)30-2/h4-8,13-14H,3,9-12H2,1-2H3,(H,26,29)
• InChIKey: MVRCHRGIQHILLG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 4619915) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is CCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2cc(Cl)cc(Cl)c2OC)CC1.

What is the InChIKey of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The InChIKey is MVRCHRGIQHILLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O2/c1-3-27-9-11-28(12-10-27)21-17(24)5-4-6-19(21)26-20(29)8-7-15-13-16(23)14-18(25)22(15)30-2/h4-8,13-14H,3,9-12H2,1-2H3,(H,26,29).

What are the key properties of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 468.81 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4619915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).