sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate

C25H29Cl2N4NaO4 — CID 135681483

About sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate

sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate (PubChem CID 135681483) has the molecular formula C25H29Cl2N4NaO4 and a molecular weight of 543.43 g/mol. Its IUPAC name is sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate.

Molecular Properties

• Compound Name: sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate
• PubChem CID: 135681483
• Molecular Formula: C25H29Cl2N4NaO4
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate
• SMILES: COc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1/N=C(\[O-])NC(=O)c1ccc(Cl)cc1Cl.[Na+]
• InChI: InChI=1S/C25H30Cl2N4O4.Na/c1-24(2)12-16(13-25(3,4)31-24)28-21(32)14-6-9-20(35-5)19(10-14)29-23(34)30-22(33)17-8-7-15(26)11-18(17)27;/h6-11,16,31H,12-13H2,1-5H3,(H,28,32)(H2,29,30,33,34);/q;+1/p-1
• InChIKey: DQGGAZKTBBRMFG-UHFFFAOYSA-M
• XLogP: 0.82
• TPSA: 114.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate?

The IUPAC name of sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate (CID 135681483) is sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate.

What is the SMILES notation for sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate?

The canonical SMILES for sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate is COc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1/N=C(\[O-])NC(=O)c1ccc(Cl)cc1Cl.[Na+].

What is the InChIKey of sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate?

The InChIKey is DQGGAZKTBBRMFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30Cl2N4O4.Na/c1-24(2)12-16(13-25(3,4)31-24)28-21(32)14-6-9-20(35-5)19(10-14)29-23(34)30-22(33)17-8-7-15(26)11-18(17)27;/h6-11,16,31H,12-13H2,1-5H3,(H,28,32)(H2,29,30,33,34);/q;+1/p-1.

What are the key properties of sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate?

sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate has a molecular weight of 543.43 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-(2,4-dichlorobenzoyl)-N'-[2-methoxy-5-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]phenyl]carbamimidate is sourced from PubChem (CID 135681483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).