[3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

C30H35N3O — CID 67175866

About [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone

[3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 67175866) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 67175866
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
• SMILES: CC(N)c1cccc(C(=O)N2CC(c3ccccc3)CC2CN2CCC(c3ccccc3)C2)c1
• InChI: InChI=1S/C30H35N3O/c1-22(31)25-13-8-14-26(17-25)30(34)33-20-28(24-11-6-3-7-12-24)18-29(33)21-32-16-15-27(19-32)23-9-4-2-5-10-23/h2-14,17,22,27-29H,15-16,18-21,31H2,1H3
• InChIKey: YBTUBIJYUCGWNH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 67175866) is [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is CC(N)c1cccc(C(=O)N2CC(c3ccccc3)CC2CN2CCC(c3ccccc3)C2)c1.

What is the InChIKey of [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is YBTUBIJYUCGWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-22(31)25-13-8-14-26(17-25)30(34)33-20-28(24-11-6-3-7-12-24)18-29(33)21-32-16-15-27(19-32)23-9-4-2-5-10-23/h2-14,17,22,27-29H,15-16,18-21,31H2,1H3.

What are the key properties of [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone?

[3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 453.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67175866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).