2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide

C27H39NO3 — CID 53342893

IUPAC2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-25(29)20-24-21(2)26(30)22-17-14-15-18-23(22)27(24)31/h14-15,17-18H,3-13,16,19-20H2,1-2H3,(H,28,29)
InChIKeyJNTCWNVEGSCKBN-UHFFFAOYSA-N
MW425.61 g/mol
LogP6.59
Rot. Bonds15

About 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide

2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide (PubChem CID 53342893) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide.

Molecular Properties

Compound Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
PubChem CID53342893
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-25(29)20-24-21(2)26(30)22-17-14-15-18-23(22)27(24)31/h14-15,17-18H,3-13,16,19-20H2,1-2H3,(H,28,29)
InChIKeyJNTCWNVEGSCKBN-UHFFFAOYSA-N
XLogP6.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-dodecyl-2,2-diphenylacetamide
CID 5143289

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide?
The IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide (CID 53342893) is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide.
What is the SMILES notation for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide?
The canonical SMILES for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide is CCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide?
The InChIKey is JNTCWNVEGSCKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-25(29)20-24-21(2)26(30)22-17-14-15-18-23(22)27(24)31/h14-15,17-18H,3-13,16,19-20H2,1-2H3,(H,28,29).
What are the key properties of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide?
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide has a molecular weight of 425.61 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide is sourced from PubChem (CID 53342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).