3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide

C35H42ClN3O3 — CID 3984910

About 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide

3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 3984910) has the molecular formula C35H42ClN3O3 and a molecular weight of 588.19 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 3984910
• Molecular Formula: C35H42ClN3O3
• Molecular Weight: 588.19 g/mol
• Exact Mass: 587.29
• IUPAC Name: 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide
• SMILES: CCCCCc1ccc(C(=O)N2CCN(CCN(CC=Cc3ccccc3OC)C(=O)c3cccc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C35H42ClN3O3/c1-3-4-5-10-28-16-18-30(19-17-28)34(40)39-25-22-37(23-26-39)21-24-38(35(41)31-12-8-14-32(36)27-31)20-9-13-29-11-6-7-15-33(29)42-2/h6-9,11-19,27H,3-5,10,20-26H2,1-2H3
• InChIKey: AYTGTUKLXUBTGG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.19
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide (CID 3984910) is 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide is CCCCCc1ccc(C(=O)N2CCN(CCN(CC=Cc3ccccc3OC)C(=O)c3cccc(Cl)c3)CC2)cc1.

What is the InChIKey of 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is AYTGTUKLXUBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O3/c1-3-4-5-10-28-16-18-30(19-17-28)34(40)39-25-22-37(23-26-39)21-24-38(35(41)31-12-8-14-32(36)27-31)20-9-13-29-11-6-7-15-33(29)42-2/h6-9,11-19,27H,3-5,10,20-26H2,1-2H3.

What are the key properties of 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide?

3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 588.19 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 3984910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).