5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide

C30H37N5O3 — CID 1064613

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

5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (PubChem CID 1064613) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 1064613
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)NCc3ccccc3)cc2C(=O)NCC(C)C)CC1
• InChI: InChI=1S/C30H37N5O3/c1-22(2)20-31-29(36)25-19-24(33-30(37)32-21-23-9-5-4-6-10-23)13-14-26(25)34-15-17-35(18-16-34)27-11-7-8-12-28(27)38-3/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,31,36)(H2,32,33,37)
• InChIKey: ZYNYEQQYDJWBJJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (CID 1064613) is 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

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

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

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

The InChIKey is ZYNYEQQYDJWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-22(2)20-31-29(36)25-19-24(33-30(37)32-21-23-9-5-4-6-10-23)13-14-26(25)34-15-17-35(18-16-34)27-11-7-8-12-28(27)38-3/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,31,36)(H2,32,33,37).

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

5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 515.66 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1064613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).