methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C22H26N2O4 — CID 108963306

IUPACmethyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-5-24(15-16-11-7-6-8-12-16)21(27)22(2,3)20(26)23-18-14-10-9-13-17(18)19(25)28-4/h6-14H,5,15H2,1-4H3,(H,23,26)
InChIKeyQPLBTFRPGZQGHH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.49
Rot. Bonds7

About methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108963306) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108963306
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-5-24(15-16-11-7-6-8-12-16)21(27)22(2,3)20(26)23-18-14-10-9-13-17(18)19(25)28-4/h6-14H,5,15H2,1-4H3,(H,23,26)
InChIKeyQPLBTFRPGZQGHH-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108963266
N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108963299
N-benzyl-N-ethyl-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108963293
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023113
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
methyl 2-[(2-methyl-1-phenylpropan-2-yl)carbamoylamino]benzoate
CID 23963869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108963306) is methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is QPLBTFRPGZQGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-24(15-16-11-7-6-8-12-16)21(27)22(2,3)20(26)23-18-14-10-9-13-17(18)19(25)28-4/h6-14H,5,15H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108963306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).