3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate

C28H35FN5O3+ — CID 123843443

About 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate

3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate (PubChem CID 123843443) has the molecular formula C28H35FN5O3+ and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate
• PubChem CID: 123843443
• Molecular Formula: C28H35FN5O3+
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate
• SMILES: CC(N)CC1CN(C(=O)OCCCc2ccccc2)CCC1[N+]1=C(Nc2ccc(F)cc2)C(C(N)=O)=C1
• InChI: InChI=1S/C28H34FN5O3/c1-19(30)16-21-17-33(28(36)37-15-5-8-20-6-3-2-4-7-20)14-13-25(21)34-18-24(26(31)35)27(34)32-23-11-9-22(29)10-12-23/h2-4,6-7,9-12,18-19,21,25H,5,8,13-17,30H2,1H3,(H2,31,35)/p+1
• InChIKey: KEXJLHNFYCICNH-UHFFFAOYSA-O
• XLogP: 3.23
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate?

The IUPAC name of 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate (CID 123843443) is 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate is CC(N)CC1CN(C(=O)OCCCc2ccccc2)CCC1[N+]1=C(Nc2ccc(F)cc2)C(C(N)=O)=C1.

What is the InChIKey of 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate?

The InChIKey is KEXJLHNFYCICNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34FN5O3/c1-19(30)16-21-17-33(28(36)37-15-5-8-20-6-3-2-4-7-20)14-13-25(21)34-18-24(26(31)35)27(34)32-23-11-9-22(29)10-12-23/h2-4,6-7,9-12,18-19,21,25H,5,8,13-17,30H2,1H3,(H2,31,35)/p+1.

What are the key properties of 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate?

3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylpropyl 3-(2-aminopropyl)-4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).