5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide

C29H29ClFN5O3 — CID 59020824

About 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide

5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide (PubChem CID 59020824) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
• PubChem CID: 59020824
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)CCN(C)C
• InChI: InChI=1S/C29H29ClFN5O3/c1-6-18-7-10-21(11-8-18)33-29(38)23-16-20(30)17-25(39-5)26(23)34-28(37)22-12-9-19(15-24(22)31)27(32)36(4)14-13-35(2)3/h1,7-12,15-17,32H,13-14H2,2-5H3,(H,33,38)(H,34,37)/b32-27-
• InChIKey: DQSPOOSBTAXCQR-MXNGAVTRSA-N
• XLogP: 4.79
• TPSA: 97.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?

The IUPAC name of 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide (CID 59020824) is 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide.

What is the SMILES notation for 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?

The canonical SMILES for 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)CCN(C)C.

What is the InChIKey of 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?

The InChIKey is DQSPOOSBTAXCQR-MXNGAVTRSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-6-18-7-10-21(11-8-18)33-29(38)23-16-20(30)17-25(39-5)26(23)34-28(37)22-12-9-19(15-24(22)31)27(32)36(4)14-13-35(2)3/h1,7-12,15-17,32H,13-14H2,2-5H3,(H,33,38)(H,34,37)/b32-27-.

What are the key properties of 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?

5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide has a molecular weight of 550.03 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 59020824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).