deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate

C52H85ClN6O8 — CID 162026796

About deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate

deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate (PubChem CID 162026796) has the molecular formula C52H85ClN6O8 and a molecular weight of 958.75 g/mol. Its IUPAC name is deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate.

Molecular Properties

• Compound Name: deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate
• PubChem CID: 162026796
• Molecular Formula: C52H85ClN6O8
• Molecular Weight: 958.75 g/mol
• Exact Mass: 957.62
• IUPAC Name: deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate
• SMILES: CCN(CC)C(=O)Cl.CCN(CC)C(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)OC.COC(=O)C(N)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.[2H]CC
• InChI: InChI=1S/C25H39N3O4.C20H30N2O3.C5H10ClNO.C2H6/c1-4-28(5-2)25(30)27-23(24(29)31-3)14-15-32-21-16-18(17-21)10-12-20-13-11-19-8-6-7-9-22(19)26-20;1-24-20(23)18(21)10-11-25-17-12-14(13-17)6-8-16-9-7-15-4-2-3-5-19(15)22-16;1-3-7(4-2)5(6)8;1-2/h11,13,18,21,23H,4-10,12,14-17H2,1-3H3,(H,27,30);7,9,14,17-18H,2-6,8,10-13,21H2,1H3;3-4H2,1-2H3;1-2H3/i;;;1D
• InChIKey: YVMJWPPRIBWMKD-PBJKEDEQSA-N
• XLogP: 8.96
• TPSA: 175.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.75
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate?

The IUPAC name of deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate (CID 162026796) is deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate.

What is the SMILES notation for deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate?

The canonical SMILES for deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate is CCN(CC)C(=O)Cl.CCN(CC)C(=O)NC(CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)OC.COC(=O)C(N)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.[2H]CC.

What is the InChIKey of deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate?

The InChIKey is YVMJWPPRIBWMKD-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H39N3O4.C20H30N2O3.C5H10ClNO.C2H6/c1-4-28(5-2)25(30)27-23(24(29)31-3)14-15-32-21-16-18(17-21)10-12-20-13-11-19-8-6-7-9-22(19)26-20;1-24-20(23)18(21)10-11-25-17-12-14(13-17)6-8-16-9-7-15-4-2-3-5-19(15)22-16;1-3-7(4-2)5(6)8;1-2/h11,13,18,21,23H,4-10,12,14-17H2,1-3H3,(H,27,30);7,9,14,17-18H,2-6,8,10-13,21H2,1H3;3-4H2,1-2H3;1-2H3/i;;;1D.

What are the key properties of deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate?

deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate has a molecular weight of 958.75 g/mol, XLogP of 8.96, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;N,N-diethylcarbamoyl chloride;methyl 2-amino-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate;methyl 2-(diethylcarbamoylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate is sourced from PubChem (CID 162026796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).