5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

C30H40N4O4 — CID 5177312

About 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide

5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 5177312) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 5177312
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3)cc2C(=O)NCC2CCCO2)CC1
• InChI: InChI=1S/C30H40N4O4/c1-37-28-12-6-5-11-27(28)34-17-15-33(16-18-34)26-14-13-23(32-29(35)22-8-3-2-4-9-22)20-25(26)30(36)31-21-24-10-7-19-38-24/h5-6,11-14,20,22,24H,2-4,7-10,15-19,21H2,1H3,(H,31,36)(H,32,35)
• InChIKey: FGLNGKNUOMMHFJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 5177312) is 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C3CCCCC3)cc2C(=O)NCC2CCCO2)CC1.

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

The InChIKey is FGLNGKNUOMMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-37-28-12-6-5-11-27(28)34-17-15-33(16-18-34)26-14-13-23(32-29(35)22-8-3-2-4-9-22)20-25(26)30(36)31-21-24-10-7-19-38-24/h5-6,11-14,20,22,24H,2-4,7-10,15-19,21H2,1H3,(H,31,36)(H,32,35).

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

5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 520.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 5177312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).