N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide

C34H39Cl2N3O4 — CID 67499995

About N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide

N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 67499995) has the molecular formula C34H39Cl2N3O4 and a molecular weight of 624.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 67499995
• Molecular Formula: C34H39Cl2N3O4
• Molecular Weight: 624.61 g/mol
• Exact Mass: 623.23
• IUPAC Name: N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(C(=O)NC3CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
• InChI: InChI=1S/C34H39Cl2N3O4/c1-21-17-29(35)32(30(36)18-21)43-16-15-42-27-11-7-24(8-12-27)33(40)38-31-13-14-37-19-28(31)34(41)39(26-9-10-26)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,17-18,26,28,31,37H,9-10,13-16,19-20H2,1-3H3,(H,38,40)
• InChIKey: OFEIEKSUGZVFOL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
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 N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (CID 67499995) is N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(C(=O)NC3CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1.

What is the InChIKey of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is OFEIEKSUGZVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O4/c1-21-17-29(35)32(30(36)18-21)43-16-15-42-27-11-7-24(8-12-27)33(40)38-31-13-14-37-19-28(31)34(41)39(26-9-10-26)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,17-18,26,28,31,37H,9-10,13-16,19-20H2,1-3H3,(H,38,40).

What are the key properties of N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?

N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 624.61 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 67499995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).