5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide

C24H23Cl2N5O3 — CID 18727844

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide (PubChem CID 18727844) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide
• PubChem CID: 18727844
• Molecular Formula: C24H23Cl2N5O3
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.12
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OCC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)/b27-22-
• InChIKey: XUBLMPPIAJVFTL-QYQHSDTDSA-N
• XLogP: 5.18
• TPSA: 107.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide (CID 18727844) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OCC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?

The InChIKey is XUBLMPPIAJVFTL-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)/b27-22-.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide has a molecular weight of 500.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-ethoxybenzamide is sourced from PubChem (CID 18727844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).