2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide

C30H32Cl4N2O2 — CID 15981115

About 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide

2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 15981115) has the molecular formula C30H32Cl4N2O2 and a molecular weight of 594.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 15981115
• Molecular Formula: C30H32Cl4N2O2
• Molecular Weight: 594.41 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)cc2)c(Cl)c1
• InChI: InChI=1S/C30H32Cl4N2O2/c1-19-14-26(32)29(27(33)15-19)38-13-3-4-20-7-9-21(10-8-20)16-23(17-35)30(37)36(24-11-12-24)18-22-5-2-6-25(31)28(22)34/h2,5-10,14-15,23-24H,3-4,11-13,16-18,35H2,1H3
• InChIKey: HHFNUPNPOFOJPD-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.41
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 15981115) is 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

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

The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide is Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)cc2)c(Cl)c1.

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

The InChIKey is HHFNUPNPOFOJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl4N2O2/c1-19-14-26(32)29(27(33)15-19)38-13-3-4-20-7-9-21(10-8-20)16-23(17-35)30(37)36(24-11-12-24)18-22-5-2-6-25(31)28(22)34/h2,5-10,14-15,23-24H,3-4,11-13,16-18,35H2,1H3.

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

2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 594.41 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 15981115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).