ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate

C20H23N3O4 — CID 108949017

IUPACethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)N(C)CCc1ccncc1
InChIInChI=1S/C20H23N3O4/c1-3-27-20(26)16-6-4-5-7-17(16)22-18(24)14-19(25)23(2)13-10-15-8-11-21-12-9-15/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,24)
InChIKeyBGBQWYPBGTVFTE-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.29
Rot. Bonds8

About ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108949017) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate
PubChem CID108949017
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)N(C)CCc1ccncc1
InChIInChI=1S/C20H23N3O4/c1-3-27-20(26)16-6-4-5-7-17(16)22-18(24)14-19(25)23(2)13-10-15-8-11-21-12-9-15/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,24)
InChIKeyBGBQWYPBGTVFTE-UHFFFAOYSA-N
XLogP2.29
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

N-(2-ethylphenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948933
methyl 2-[[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]amino]benzoate
CID 109001431
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
N-(3-methoxyphenyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948960
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
CID 2134494
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108941345
3-(2-ethylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109026051
ethyl 4-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropyl]amino]benzoate
CID 109026119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate (CID 108949017) is ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)N(C)CCc1ccncc1.
What is the InChIKey of ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is BGBQWYPBGTVFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-27-20(26)16-6-4-5-7-17(16)22-18(24)14-19(25)23(2)13-10-15-8-11-21-12-9-15/h4-9,11-12H,3,10,13-14H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[methyl(2-pyridin-4-ylethyl)amino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108949017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).