2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

C24H36FN7O4 — CID 123908536

About 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123908536) has the molecular formula C24H36FN7O4 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 123908536
• Molecular Formula: C24H36FN7O4
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.28
• IUPAC Name: 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
• SMILES: NCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OCCN2CCOCC2)CC1
• InChI: InChI=1S/C24H36FN7O4/c25-18-1-3-19(4-2-18)30-22(27)20(23(28)33)16-29-21(15-26)17-5-7-32(8-6-17)24(34)36-14-11-31-9-12-35-13-10-31/h1-4,16-17,20-21H,5-15,26H2,(H2,27,30)(H2,28,33)/b29-16+
• InChIKey: YTYIENTZFVSBQI-MUFRIFMGSA-N
• XLogP: 0.49
• TPSA: 161.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (CID 123908536) is 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is NCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OCCN2CCOCC2)CC1.

What is the InChIKey of 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is YTYIENTZFVSBQI-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H36FN7O4/c25-18-1-3-19(4-2-18)30-22(27)20(23(28)33)16-29-21(15-26)17-5-7-32(8-6-17)24(34)36-14-11-31-9-12-35-13-10-31/h1-4,16-17,20-21H,5-15,26H2,(H2,27,30)(H2,28,33)/b29-16+.

What are the key properties of 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?

2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 0.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123908536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).