5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine

C25H35Cl2N3O5 — CID 10392176

About 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine

5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine (PubChem CID 10392176) has the molecular formula C25H35Cl2N3O5 and a molecular weight of 528.48 g/mol. Its IUPAC name is 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
• PubChem CID: 10392176
• Molecular Formula: C25H35Cl2N3O5
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.20
• IUPAC Name: 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
• SMILES: CCN(CC)CC.O=C(Cc1ccc(C(=O)O)o1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
• InChI: InChI=1S/C19H20Cl2N2O5.C6H15N/c20-15-3-1-12(7-16(15)21)10-23-5-6-27-14(11-23)9-22-18(24)8-13-2-4-17(28-13)19(25)26;1-4-7(5-2)6-3/h1-4,7,14H,5-6,8-11H2,(H,22,24)(H,25,26);4-6H2,1-3H3/t14-;/m0./s1
• InChIKey: WOJGVTIZXMTHPA-UQKRIMTDSA-N
• XLogP: 4.19
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine?

The IUPAC name of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine (CID 10392176) is 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine.

What is the SMILES notation for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine?

The canonical SMILES for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(Cc1ccc(C(=O)O)o1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.

What is the InChIKey of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine?

The InChIKey is WOJGVTIZXMTHPA-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5.C6H15N/c20-15-3-1-12(7-16(15)21)10-23-5-6-27-14(11-23)9-22-18(24)8-13-2-4-17(28-13)19(25)26;1-4-7(5-2)6-3/h1-4,7,14H,5-6,8-11H2,(H,22,24)(H,25,26);4-6H2,1-3H3/t14-;/m0./s1.

What are the key properties of 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine?

5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine has a molecular weight of 528.48 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine is sourced from PubChem (CID 10392176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).