N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide

C16H17NO3 — CID 71479860

IUPACN-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
SMILESCC(=O)NCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-12(8-5-9-17-11(2)18)16(20)14-7-4-3-6-13(14)15(10)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyGWJHYPHWFALXHG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.30
Rot. Bonds4

About N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide

N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide (PubChem CID 71479860) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
PubChem CID71479860
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
SMILESCC(=O)NCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-12(8-5-9-17-11(2)18)16(20)14-7-4-3-6-13(14)15(10)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyGWJHYPHWFALXHG-UHFFFAOYSA-N
XLogP2.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.30
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'}

Analyze N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
CID 142457343
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
4-(1-methyl-3-oxoinden-2-yl)butanenitrile
CID 122403587
2-methyl-3-propylinden-1-one
CID 10465047
ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
CID 142867631
2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione
CID 87600141
(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
CID 68918611
N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The IUPAC name of N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide (CID 71479860) is N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The canonical SMILES for N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide is CC(=O)NCCCC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide?
The InChIKey is GWJHYPHWFALXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-12(8-5-9-17-11(2)18)16(20)14-7-4-3-6-13(14)15(10)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide?
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide has a molecular weight of 271.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide is sourced from PubChem (CID 71479860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).