diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate

C21H25NO5 — CID 177413692

IUPACdiethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate
SMILESCCOC(=O)C(CCN(C(C)=O)c1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C21H25NO5/c1-4-26-20(24)18(21(25)27-5-2)13-14-22(15(3)23)19-12-8-10-16-9-6-7-11-17(16)19/h6-12,18H,4-5,13-14H2,1-3H3
InChIKeyGFVBJVMIOIEAGP-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.33
Rot. Bonds8

About diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate

diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate (PubChem CID 177413692) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate
PubChem CID177413692
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate
SMILESCCOC(=O)C(CCN(C(C)=O)c1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C21H25NO5/c1-4-26-20(24)18(21(25)27-5-2)13-14-22(15(3)23)19-12-8-10-16-9-6-7-11-17(16)19/h6-12,18H,4-5,13-14H2,1-3H3
InChIKeyGFVBJVMIOIEAGP-UHFFFAOYSA-N
XLogP3.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-4-[naphthalen-1-yl(prop-2-enyl)amino]butanoate
CID 168918647
N-[4,6-bis[acetyl(naphthalen-1-yl)amino]-1,3,5-triazin-2-yl]-N-naphthalen-1-ylacetamide
CID 69454161
ethyl 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylacetate
CID 78760483
4-amino-N-ethyl-3-methoxy-N-naphthalen-1-ylbutanamide
CID 103154156
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053
ethyl N-(ethoxycarbonylamino)-N-naphthalen-1-ylcarbamate
CID 15532326
ethyl acetate;phenanthrene
CID 160726264
1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
CID 53431644
2-amino-N-ethyl-3-methoxy-N-naphthalen-1-ylpropanamide
CID 81082117
2-methyl-N-naphthalen-1-yl-N-tetradecylprop-2-enamide
CID 175049026
ethyl N-[2-(N-acetyl-2-methylanilino)ethyl]carbamate
CID 113057346
(2R)-2-amino-N-ethyl-3-methyl-N-naphthalen-1-ylbutanamide
CID 79011768

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate (CID 177413692) is diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate is CCOC(=O)C(CCN(C(C)=O)c1cccc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate?
The InChIKey is GFVBJVMIOIEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-26-20(24)18(21(25)27-5-2)13-14-22(15(3)23)19-12-8-10-16-9-6-7-11-17(16)19/h6-12,18H,4-5,13-14H2,1-3H3.
What are the key properties of diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate?
diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate has a molecular weight of 371.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[acetyl(naphthalen-1-yl)amino]ethyl]propanedioate is sourced from PubChem (CID 177413692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).