2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide

C26H33Cl2N3O3 — CID 21347778

About 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide

2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide (PubChem CID 21347778) has the molecular formula C26H33Cl2N3O3 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
• PubChem CID: 21347778
• Molecular Formula: C26H33Cl2N3O3
• Molecular Weight: 506.47 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
• SMILES: CCC1CCC(C(O)c2ccc(Cl)c(Cl)c2)N1C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C26H33Cl2N3O3/c1-5-19-11-13-22(23(32)17-8-12-20(27)21(28)14-17)31(19)25(34)30-18-9-6-16(7-10-18)15-29-24(33)26(2,3)4/h6-10,12,14,19,22-23,32H,5,11,13,15H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: SBIPLNBOVMAELU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide (CID 21347778) is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide is CCC1CCC(C(O)c2ccc(Cl)c(Cl)c2)N1C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide?

The InChIKey is SBIPLNBOVMAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O3/c1-5-19-11-13-22(23(32)17-8-12-20(27)21(28)14-17)31(19)25(34)30-18-9-6-16(7-10-18)15-29-24(33)26(2,3)4/h6-10,12,14,19,22-23,32H,5,11,13,15H2,1-4H3,(H,29,33)(H,30,34).

What are the key properties of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide?

2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide has a molecular weight of 506.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 21347778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).