5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

C33H41N5O3 — CID 4588005

About 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (PubChem CID 4588005) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 4588005
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C33H41N5O3/c1-41-31-15-9-8-14-30(31)38-22-20-37(21-23-38)29-17-16-27(36-33(40)35-26-12-6-3-7-13-26)24-28(29)32(39)34-19-18-25-10-4-2-5-11-25/h2,4-5,8-11,14-17,24,26H,3,6-7,12-13,18-23H2,1H3,(H,34,39)(H2,35,36,40)
• InChIKey: YLZJZMGAHIGKQP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.45
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-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (CID 4588005) is 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2C(=O)NCCc2ccccc2)CC1.

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

The InChIKey is YLZJZMGAHIGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-41-31-15-9-8-14-30(31)38-22-20-37(21-23-38)29-17-16-27(36-33(40)35-26-12-6-3-7-13-26)24-28(29)32(39)34-19-18-25-10-4-2-5-11-25/h2,4-5,8-11,14-17,24,26H,3,6-7,12-13,18-23H2,1H3,(H,34,39)(H2,35,36,40).

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

5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 555.72 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4588005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).