2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide

C26H25Cl3F2N2O2 — CID 70319273

About 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide

2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 70319273) has the molecular formula C26H25Cl3F2N2O2 and a molecular weight of 541.85 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 70319273
• Molecular Formula: C26H25Cl3F2N2O2
• Molecular Weight: 541.85 g/mol
• Exact Mass: 540.09
• IUPAC Name: 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)NCc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H25Cl3F2N2O2/c27-20-5-1-4-18(23(20)28)15-33-26(34)19(14-32)13-17-8-6-16(7-9-17)3-2-12-35-25-22(31)11-10-21(30)24(25)29/h1,4-11,19H,2-3,12-15,32H2,(H,33,34)
• InChIKey: UYJMUWQQZCBNHU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.85
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The IUPAC name of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 70319273) is 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

What is the SMILES notation for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The canonical SMILES for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide is NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)NCc1cccc(Cl)c1Cl.

What is the InChIKey of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The InChIKey is UYJMUWQQZCBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3F2N2O2/c27-20-5-1-4-18(23(20)28)15-33-26(34)19(14-32)13-17-8-6-16(7-9-17)3-2-12-35-25-22(31)11-10-21(30)24(25)29/h1,4-11,19H,2-3,12-15,32H2,(H,33,34).

What are the key properties of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 541.85 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 70319273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).