2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride

C14H15ClN2O3 — CID 68913429

IUPAC2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
SMILESCC1=C(CNC(=O)CN)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C14H14N2O3.ClH/c1-8-11(7-16-12(17)6-15)14(19)10-5-3-2-4-9(10)13(8)18;/h2-5H,6-7,15H2,1H3,(H,16,17);1H
InChIKeyPZCJPDDPKPFGJN-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.88
Rot. Bonds3

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

2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride (PubChem CID 68913429) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
PubChem CID68913429
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
SMILESCC1=C(CNC(=O)CN)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C14H14N2O3.ClH/c1-8-11(7-16-12(17)6-15)14(19)10-5-3-2-4-9(10)13(8)18;/h2-5H,6-7,15H2,1H3,(H,16,17);1H
InChIKeyPZCJPDDPKPFGJN-UHFFFAOYSA-N
XLogP0.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
CID 68918611
2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
CID 157115941
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
CID 142457343
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione
CID 57429025
2-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119835483
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride (CID 68913429) is 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride is CC1=C(CNC(=O)CN)C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride?
The InChIKey is PZCJPDDPKPFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.ClH/c1-8-11(7-16-12(17)6-15)14(19)10-5-3-2-4-9(10)13(8)18;/h2-5H,6-7,15H2,1H3,(H,16,17);1H.
What are the key properties of 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride?
2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride has a molecular weight of 294.74 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 68913429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).