N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C33H36Cl2N2O5 — CID 10438725

About N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 10438725) has the molecular formula C33H36Cl2N2O5 and a molecular weight of 611.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 10438725
• Molecular Formula: C33H36Cl2N2O5
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: COc1ccc(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)cc1OC
• InChI: InChI=1S/C33H36Cl2N2O5/c1-21-16-28(34)32(29(35)17-21)42-15-14-41-25-9-5-23(6-10-25)26-12-13-36-19-27(26)33(38)37(24-7-8-24)20-22-4-11-30(39-2)31(18-22)40-3/h4-6,9-11,16-18,24,36H,7-8,12-15,19-20H2,1-3H3
• InChIKey: VRPGPAGCRYVLMT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 10438725) is N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is COc1ccc(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)cc1OC.

What is the InChIKey of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The InChIKey is VRPGPAGCRYVLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N2O5/c1-21-16-28(34)32(29(35)17-21)42-15-14-41-25-9-5-23(6-10-25)26-12-13-36-19-27(26)33(38)37(24-7-8-24)20-22-4-11-30(39-2)31(18-22)40-3/h4-6,9-11,16-18,24,36H,7-8,12-15,19-20H2,1-3H3.

What are the key properties of N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 611.57 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 10438725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).