2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline

C24H31ClN4 — CID 89128073

About 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline

2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline (PubChem CID 89128073) has the molecular formula C24H31ClN4 and a molecular weight of 410.99 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline
• PubChem CID: 89128073
• Molecular Formula: C24H31ClN4
• Molecular Weight: 410.99 g/mol
• Exact Mass: 410.22
• IUPAC Name: 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline
• SMILES: C=C(CCC)Nc1ccc(N2CCN(C(=C)Nc3c(C)cccc3Cl)CC2)cc1
• InChI: InChI=1S/C24H31ClN4/c1-5-7-19(3)26-21-10-12-22(13-11-21)29-16-14-28(15-17-29)20(4)27-24-18(2)8-6-9-23(24)25/h6,8-13,26-27H,3-5,7,14-17H2,1-2H3
• InChIKey: PIWFDQXGEVAZQC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.99
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline?

The IUPAC name of 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline (CID 89128073) is 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline.

What is the SMILES notation for 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline?

The canonical SMILES for 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline is C=C(CCC)Nc1ccc(N2CCN(C(=C)Nc3c(C)cccc3Cl)CC2)cc1.

What is the InChIKey of 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline?

The InChIKey is PIWFDQXGEVAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4/c1-5-7-19(3)26-21-10-12-22(13-11-21)29-16-14-28(15-17-29)20(4)27-24-18(2)8-6-9-23(24)25/h6,8-13,26-27H,3-5,7,14-17H2,1-2H3.

What are the key properties of 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline?

2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline has a molecular weight of 410.99 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline is sourced from PubChem (CID 89128073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).