4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C27H29Cl2N5O3 — CID 46001975

About 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 46001975) has the molecular formula C27H29Cl2N5O3 and a molecular weight of 542.47 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 46001975
• Molecular Formula: C27H29Cl2N5O3
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29Cl2N5O3/c1-37-18-17-34(27(36)20-7-9-21(28)10-8-20)19-26(35)33-14-4-13-32(15-16-33)25-12-11-24(30-31-25)22-5-2-3-6-23(22)29/h2-3,5-12H,4,13-19H2,1H3
• InChIKey: CFWUNUBWBFIPTM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 46001975) is 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is CFWUNUBWBFIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3/c1-37-18-17-34(27(36)20-7-9-21(28)10-8-20)19-26(35)33-14-4-13-32(15-16-33)25-12-11-24(30-31-25)22-5-2-3-6-23(22)29/h2-3,5-12H,4,13-19H2,1H3.

What are the key properties of 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 542.47 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 46001975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).