4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

C30H38N6O3 — CID 23881731

About 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (PubChem CID 23881731) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
• PubChem CID: 23881731
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
• SMILES: CC(C)(C)CC(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C30H38N6O3/c1-30(2,3)20-27(37)35-14-4-13-34(17-18-35)26-10-9-24(29(39)36-15-11-32-12-16-36)19-25(26)33-28(38)23-7-5-22(21-31)6-8-23/h5-10,19,32H,4,11-18,20H2,1-3H3,(H,33,38)
• InChIKey: XTOPOOWQFJTRAP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 108.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (CID 23881731) is 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is CC(C)(C)CC(=O)N1CCCN(c2ccc(C(=O)N3CCNCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The InChIKey is XTOPOOWQFJTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-30(2,3)20-27(37)35-14-4-13-34(17-18-35)26-10-9-24(29(39)36-15-11-32-12-16-36)19-25(26)33-28(38)23-7-5-22(21-31)6-8-23/h5-10,19,32H,4,11-18,20H2,1-3H3,(H,33,38).

What are the key properties of 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 23881731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).