N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide

C26H28ClFN4O4 — CID 163998913

About N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 163998913) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 163998913
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2=CC(COc3ccc(F)cc3)C(C)C(Cl)=C2)c(OCC(=O)NC)c1
• InChI: InChI=1S/C26H28ClFN4O4/c1-15-19(13-35-21-7-5-20(28)6-8-21)9-18(10-22(15)27)26(34)32-12-17-4-3-16(25(29)30)11-23(17)36-14-24(33)31-2/h3-11,15,19H,12-14H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34)
• InChIKey: UHETVBGUVRVOCI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 126.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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 N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide (CID 163998913) is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2=CC(COc3ccc(F)cc3)C(C)C(Cl)=C2)c(OCC(=O)NC)c1.

What is the InChIKey of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is UHETVBGUVRVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-15-19(13-35-21-7-5-20(28)6-8-21)9-18(10-22(15)27)26(34)32-12-17-4-3-16(25(29)30)11-23(17)36-14-24(33)31-2/h3-11,15,19H,12-14H2,1-2H3,(H3,29,30)(H,31,33)(H,32,34).

What are the key properties of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide?

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 163998913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).