N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide

C24H17ClN2O3 — CID 5082182

IUPACN-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C24H17ClN2O3/c1-14-11-12-16(13-19(14)25)26-20-21(27-24(30)15-7-3-2-4-8-15)23(29)18-10-6-5-9-17(18)22(20)28/h2-13,26H,1H3,(H,27,30)
InChIKeyZABGJWMVDAAMRY-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.78
Rot. Bonds4

About N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide

N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 5082182) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID5082182
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC NameN-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C24H17ClN2O3/c1-14-11-12-16(13-19(14)25)26-20-21(27-24(30)15-7-3-2-4-8-15)23(29)18-10-6-5-9-17(18)22(20)28/h2-13,26H,1H3,(H,27,30)
InChIKeyZABGJWMVDAAMRY-UHFFFAOYSA-N
XLogP4.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide (CID 5082182) is N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide is Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is ZABGJWMVDAAMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c1-14-11-12-16(13-19(14)25)26-20-21(27-24(30)15-7-3-2-4-8-15)23(29)18-10-6-5-9-17(18)22(20)28/h2-13,26H,1H3,(H,27,30).
What are the key properties of N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide?
N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 416.86 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-methylanilino)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 5082182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).