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

C29H34ClN5O3 — CID 42832729

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

N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 42832729) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 42832729
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: CCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H34ClN5O3/c1-4-21(2)35(29(37)24-8-5-6-9-25(24)30)20-28(36)34-17-7-16-33(18-19-34)27-15-14-26(31-32-27)22-10-12-23(38-3)13-11-22/h5-6,8-15,21H,4,7,16-20H2,1-3H3
• InChIKey: IYKRJCCGKGCFCH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 42832729) is N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1Cl.

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

The InChIKey is IYKRJCCGKGCFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-4-21(2)35(29(37)24-8-5-6-9-25(24)30)20-28(36)34-17-7-16-33(18-19-34)27-15-14-26(31-32-27)22-10-12-23(38-3)13-11-22/h5-6,8-15,21H,4,7,16-20H2,1-3H3.

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

N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 536.08 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42832729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).