ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate

C20H23NO3 — CID 139256034

IUPACethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(CN(C)Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-24-20(23)18(19(22)17-12-8-5-9-13-17)15-21(2)14-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3
InChIKeyCJTVEWWYRFXQEM-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.18
Rot. Bonds8

About ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate

ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate (PubChem CID 139256034) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate
PubChem CID139256034
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(CN(C)Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-24-20(23)18(19(22)17-12-8-5-9-13-17)15-21(2)14-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3
InChIKeyCJTVEWWYRFXQEM-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 2836855
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CID 563046
ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
Ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
CID 134971308
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
1-Benzoyl-4-oxo-nipecotic acid ethyl ester
CID 11277361
Diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
CID 54312647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate (CID 139256034) is ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate is CCOC(=O)C(CN(C)Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate?
The InChIKey is CJTVEWWYRFXQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-24-20(23)18(19(22)17-12-8-5-9-13-17)15-21(2)14-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate?
ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139256034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).