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

C38H50Cl2N4O5 — CID 172964009

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

2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide (PubChem CID 172964009) has the molecular formula C38H50Cl2N4O5 and a molecular weight of 713.75 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide
• PubChem CID: 172964009
• Molecular Formula: C38H50Cl2N4O5
• Molecular Weight: 713.75 g/mol
• Exact Mass: 712.32
• IUPAC Name: 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide
• SMILES: COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC/C(C)=N/N)c1
• InChI: InChI=1S/C38H50Cl2N4O5/c1-26-18-35(39)37(36(40)19-26)49-17-16-48-33-12-8-28(9-13-33)21-31(24-41)38(45)44(32-10-11-32)25-30-20-29(7-5-14-46-3)22-34(23-30)47-15-4-6-27(2)43-42/h8-9,12-13,18-20,22-23,31-32H,4-7,10-11,14-17,21,24-25,41-42H2,1-3H3/b43-27+
• InChIKey: HTTRLQFAUOJJGZ-MUTCNYEQSA-N
• XLogP: 7.14
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide (CID 172964009) is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide.

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

The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide is COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC/C(C)=N/N)c1.

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

The InChIKey is HTTRLQFAUOJJGZ-MUTCNYEQSA-N. The full InChI is InChI=1S/C38H50Cl2N4O5/c1-26-18-35(39)37(36(40)19-26)49-17-16-48-33-12-8-28(9-13-33)21-31(24-41)38(45)44(32-10-11-32)25-30-20-29(7-5-14-46-3)22-34(23-30)47-15-4-6-27(2)43-42/h8-9,12-13,18-20,22-23,31-32H,4-7,10-11,14-17,21,24-25,41-42H2,1-3H3/b43-27+.

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

2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide has a molecular weight of 713.75 g/mol, XLogP of 7.14, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[(4E)-4-hydrazinylidenepentoxy]-5-(3-methoxypropyl)phenyl]methyl]propanamide is sourced from PubChem (CID 172964009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).