N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide

C20H19N3O3 — CID 4688385

IUPACN-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O3/c1-12(24)21-17-18(22-13-8-10-14(11-9-13)23(2)3)20(26)16-7-5-4-6-15(16)19(17)25/h4-11,22H,1-3H3,(H,21,24)
InChIKeyKAJBCQTZGNCAND-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.59
Rot. Bonds4

About N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide

N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 4688385) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID4688385
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O3/c1-12(24)21-17-18(22-13-8-10-14(11-9-13)23(2)3)20(26)16-7-5-4-6-15(16)19(17)25/h4-11,22H,1-3H3,(H,21,24)
InChIKeyKAJBCQTZGNCAND-UHFFFAOYSA-N
XLogP2.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

C.I. Solvent Blue 35
CID 3766139
2-Phenylamino-1,4-naphthoquinone
CID 81124
PJ-34
CID 4858
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
2-Toluanilide
CID 23466
Solvent Blue 14
CID 75847
4-Acetamidochalcone
CID 5896580
6-Amino-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 236871
2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione
CID 781109
Solvent Blue 59
CID 81473
2-Amino-3-[(3,5-dimethylphenyl)amino]naphthoquinone
CID 24761574

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide (CID 4688385) is N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide is CC(=O)NC1=C(Nc2ccc(N(C)C)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is KAJBCQTZGNCAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12(24)21-17-18(22-13-8-10-14(11-9-13)23(2)3)20(26)16-7-5-4-6-15(16)19(17)25/h4-11,22H,1-3H3,(H,21,24).
What are the key properties of N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide?
N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 349.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)anilino]-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 4688385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).