5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

C30H43N5O4 — CID 1064588

About 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 1064588) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 1064588
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2C(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C30H43N5O4/c1-30(2,3)22-28(36)32-23-9-10-25(24(21-23)29(37)31-11-12-33-17-19-39-20-18-33)34-13-15-35(16-14-34)26-7-5-6-8-27(26)38-4/h5-10,21H,11-20,22H2,1-4H3,(H,31,37)(H,32,36)
• InChIKey: VOGLGXKOFFDPMN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 1064588) is 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2C(=O)NCCN2CCOCC2)CC1.

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

The InChIKey is VOGLGXKOFFDPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-30(2,3)22-28(36)32-23-9-10-25(24(21-23)29(37)31-11-12-33-17-19-39-20-18-33)34-13-15-35(16-14-34)26-7-5-6-8-27(26)38-4/h5-10,21H,11-20,22H2,1-4H3,(H,31,37)(H,32,36).

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

5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 537.71 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 1064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).