5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide

C33H42N6O4 — CID 3442546

About 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide

5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3442546) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 3442546
• Molecular Formula: C33H42N6O4
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.33
• IUPAC Name: 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)NCc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1
• InChI: InChI=1S/C33H42N6O4/c1-42-31-11-6-5-10-30(31)39-18-16-38(17-19-39)29-13-12-27(36-33(41)35-25-26-8-3-2-4-9-26)24-28(29)32(40)34-14-7-15-37-20-22-43-23-21-37/h2-6,8-13,24H,7,14-23,25H2,1H3,(H,34,40)(H2,35,36,41)
• InChIKey: ROILDLPCDWOOJP-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 3442546) is 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)NCc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1.

What is the InChIKey of 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is ROILDLPCDWOOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-42-31-11-6-5-10-30(31)39-18-16-38(17-19-39)29-13-12-27(36-33(41)35-25-26-8-3-2-4-9-26)24-28(29)32(40)34-14-7-15-37-20-22-43-23-21-37/h2-6,8-13,24H,7,14-23,25H2,1H3,(H,34,40)(H2,35,36,41).

What are the key properties of 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?

5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 586.74 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3442546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).