(2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide

C32H36ClN3O3 — CID 57392366

About (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide

(2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57392366) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide
• PubChem CID: 57392366
• Molecular Formula: C32H36ClN3O3
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide
• SMILES: Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c1C
• InChI: InChI=1S/C32H36ClN3O3/c1-22-6-3-8-25(23(22)2)21-35(27-15-16-27)32(38)30-19-34-20-31(37)36(30)28-13-11-24(12-14-28)7-5-17-39-29-10-4-9-26(33)18-29/h3-4,6,8-14,18,27,30,34H,5,7,15-17,19-21H2,1-2H3/t30-/m1/s1
• InChIKey: TWTGJMFPSNMKRT-SSEXGKCCSA-N
• XLogP: 5.46
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide (CID 57392366) is (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide is Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c1C.

What is the InChIKey of (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide?

The InChIKey is TWTGJMFPSNMKRT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-22-6-3-8-25(23(22)2)21-35(27-15-16-27)32(38)30-19-34-20-31(37)36(30)28-13-11-24(12-14-28)7-5-17-39-29-10-4-9-26(33)18-29/h3-4,6,8-14,18,27,30,34H,5,7,15-17,19-21H2,1-2H3/t30-/m1/s1.

What are the key properties of (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide?

(2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 546.11 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).