ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

C20H24FNO3 — CID 169111632

IUPACethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILESCC.CCOC(=O)C(=O)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3.C2H6/c1-2-23-18(22)17(21)20(12-14-6-4-3-5-7-14)13-15-8-10-16(19)11-9-15;1-2/h3-11H,2,12-13H2,1H3;1-2H3
InChIKeyYDQXZAFJZOIKOI-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.94
Rot. Bonds5

About ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (PubChem CID 169111632) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
PubChem CID169111632
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Nameethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILESCC.CCOC(=O)C(=O)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3.C2H6/c1-2-23-18(22)17(21)20(12-14-6-4-3-5-7-14)13-15-8-10-16(19)11-9-15;1-2/h3-11H,2,12-13H2,1H3;1-2H3
InChIKeyYDQXZAFJZOIKOI-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
CID 132534044
ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111911
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
ethyl (2E)-2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
CID 164518528
ethyl 2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
CID 155703390
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The IUPAC name of ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (CID 169111632) is ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The canonical SMILES for ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is CC.CCOC(=O)C(=O)N(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The InChIKey is YDQXZAFJZOIKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3.C2H6/c1-2-23-18(22)17(21)20(12-14-6-4-3-5-7-14)13-15-8-10-16(19)11-9-15;1-2/h3-11H,2,12-13H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate has a molecular weight of 345.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 169111632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).