5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide

C29H33Cl2N5O4 — CID 42660064

About 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide

5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (PubChem CID 42660064) has the molecular formula C29H33Cl2N5O4 and a molecular weight of 586.52 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 42660064
• Molecular Formula: C29H33Cl2N5O4
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.19
• IUPAC Name: 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H33Cl2N5O4/c1-39-17-5-12-32-28(37)22-19-21(33-29(38)34-24-10-8-20(30)18-23(24)31)9-11-25(22)35-13-15-36(16-14-35)26-6-3-4-7-27(26)40-2/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H,32,37)(H2,33,34,38)
• InChIKey: MJVASYWRGNSWGH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (CID 42660064) is 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

The InChIKey is MJVASYWRGNSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O4/c1-39-17-5-12-32-28(37)22-19-21(33-29(38)34-24-10-8-20(30)18-23(24)31)9-11-25(22)35-13-15-36(16-14-35)26-6-3-4-7-27(26)40-2/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H,32,37)(H2,33,34,38).

What are the key properties of 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide?

5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide has a molecular weight of 586.52 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42660064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).