4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C28H33ClN4O — CID 46053761

About 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053761) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 46053761
• Molecular Formula: C28H33ClN4O
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.23
• IUPAC Name: 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccccc4Cl)CC3)nc2)cc1
• InChI: InChI=1S/C28H33ClN4O/c1-28(2,3)23-11-9-21(10-12-23)27(34)31-24-13-14-26(30-19-24)33-16-6-15-32(17-18-33)20-22-7-4-5-8-25(22)29/h4-5,7-14,19H,6,15-18,20H2,1-3H3,(H,31,34)
• InChIKey: OMJFRARSNQTUHR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 46053761) is 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccccc4Cl)CC3)nc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The InChIKey is OMJFRARSNQTUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O/c1-28(2,3)23-11-9-21(10-12-23)27(34)31-24-13-14-26(30-19-24)33-16-6-15-32(17-18-33)20-22-7-4-5-8-25(22)29/h4-5,7-14,19H,6,15-18,20H2,1-3H3,(H,31,34).

What are the key properties of 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 477.05 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).