2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide

C31H32Cl3N3O3 — CID 15980927

About 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide

2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide (PubChem CID 15980927) has the molecular formula C31H32Cl3N3O3 and a molecular weight of 600.97 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
• PubChem CID: 15980927
• Molecular Formula: C31H32Cl3N3O3
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.15
• IUPAC Name: 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N(Cc3cc(CC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
• InChI: InChI=1S/C31H32Cl3N3O3/c1-20-14-28(33)30(29(34)15-20)40-13-12-39-26-7-2-21(3-8-26)16-23(18-36)31(38)37(25-5-6-25)19-24-17-22(10-11-35)4-9-27(24)32/h2-4,7-9,14-15,17,23,25H,5-6,10,12-13,16,18-19,36H2,1H3
• InChIKey: RCLBUJJRXLKHRO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?

The IUPAC name of 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide (CID 15980927) is 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide.

What is the SMILES notation for 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?

The canonical SMILES for 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide is Cc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N(Cc3cc(CC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1.

What is the InChIKey of 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?

The InChIKey is RCLBUJJRXLKHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl3N3O3/c1-20-14-28(33)30(29(34)15-20)40-13-12-39-26-7-2-21(3-8-26)16-23(18-36)31(38)37(25-5-6-25)19-24-17-22(10-11-35)4-9-27(24)32/h2-4,7-9,14-15,17,23,25H,5-6,10,12-13,16,18-19,36H2,1H3.

What are the key properties of 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?

2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide has a molecular weight of 600.97 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-[[2-chloro-5-(cyanomethyl)phenyl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide is sourced from PubChem (CID 15980927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).