[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate

C16H16N2O5 — CID 14907783

IUPAC[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate
SMILESCOc1ccc2ccccc2c1C(OC(C)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C16H16N2O5/c1-9(19)23-16(14(17)20,15(18)21)13-11-6-4-3-5-10(11)7-8-12(13)22-2/h3-8H,1-2H3,(H2,17,20)(H2,18,21)
InChIKeyKFYCWNSUXZGADU-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.58
Rot. Bonds5

About [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate

[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate (PubChem CID 14907783) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate
PubChem CID14907783
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate
SMILESCOc1ccc2ccccc2c1C(OC(C)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C16H16N2O5/c1-9(19)23-16(14(17)20,15(18)21)13-11-6-4-3-5-10(11)7-8-12(13)22-2/h3-8H,1-2H3,(H2,17,20)(H2,18,21)
InChIKeyKFYCWNSUXZGADU-UHFFFAOYSA-N
XLogP0.58
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 70817184
2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
[amino-(2-methoxynaphthalen-1-yl)methylidene]azanium
CID 6347163
3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 169482467
[1-[1-amino-1-(4-chlorophenyl)-2-oxobutyl]naphthalen-2-yl] acetate
CID 21156506
2-methoxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279235
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
2-chloro-2,2-difluoro-1-(2-methoxynaphthalen-1-yl)ethanone
CID 146007256
N-formylbenzamide;2-methoxy-1-(trifluoromethyl)naphthalene
CID 88607417
ethyl acetate;phenanthrene
CID 160726264
tert-butyl N-[(2-methoxynaphthalen-1-yl)amino]-N-methylcarbamate
CID 175556090
methyl 2-[(2-methoxynaphthalen-1-yl)methylamino]propanoate
CID 60780634

Frequently Asked Questions

What is the IUPAC name of [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate?
The IUPAC name of [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate (CID 14907783) is [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate.
What is the SMILES notation for [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate?
The canonical SMILES for [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate is COc1ccc2ccccc2c1C(OC(C)=O)(C(N)=O)C(N)=O.
What is the InChIKey of [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate?
The InChIKey is KFYCWNSUXZGADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-9(19)23-16(14(17)20,15(18)21)13-11-6-4-3-5-10(11)7-8-12(13)22-2/h3-8H,1-2H3,(H2,17,20)(H2,18,21).
What are the key properties of [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate?
[1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate has a molecular weight of 316.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-2-(2-methoxynaphthalen-1-yl)-1,3-dioxopropan-2-yl] acetate is sourced from PubChem (CID 14907783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).