ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate

C22H21NO3 — CID 2836856

IUPACethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)19(15-16-9-4-3-5-10-16)21(24)23-20-14-8-12-17-11-6-7-13-18(17)20/h3-14,19H,2,15H2,1H3,(H,23,24)
InChIKeyKUOGOBFNEMDHFE-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate

ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate (PubChem CID 2836856) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
PubChem CID2836856
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-2-26-22(25)19(15-16-9-4-3-5-10-16)21(24)23-20-14-8-12-17-11-6-7-13-18(17)20/h3-14,19H,2,15H2,1H3,(H,23,24)
InChIKeyKUOGOBFNEMDHFE-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 762597
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
1-[2-(dimethylamino)-3-phenylpropyl]-3-naphthalen-1-ylurea
CID 18153434
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
2-[(4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 43891455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate (CID 2836856) is ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
The InChIKey is KUOGOBFNEMDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-26-22(25)19(15-16-9-4-3-5-10-16)21(24)23-20-14-8-12-17-11-6-7-13-18(17)20/h3-14,19H,2,15H2,1H3,(H,23,24).
What are the key properties of ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate?
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate has a molecular weight of 347.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate is sourced from PubChem (CID 2836856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).