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

C25H35Cl2N3O5 — CID 10392176

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(Cc1ccc(C(=O)O)o1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=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
InChIKeyWOJGVTIZXMTHPA-UQKRIMTDSA-N
MW528.48 g/mol
LogP4.19
Rot. Bonds10

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 Name5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
PubChem CID10392176
Molecular FormulaC25H35Cl2N3O5
Molecular Weight528.48 g/mol
Exact Mass527.20
IUPAC Name5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(Cc1ccc(C(=O)O)o1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=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
InChIKeyWOJGVTIZXMTHPA-UQKRIMTDSA-N
XLogP4.19
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).

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