N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide

C22H22N2O3 — CID 171981300

IUPACN-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O3/c1-13(2)23-19-20(22(27)18-8-6-5-7-17(18)21(19)26)24(15(4)25)16-11-9-14(3)10-12-16/h5-13,23H,1-4H3
InChIKeyNYRKGINXSHUKDR-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.64
Rot. Bonds4

About N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide

N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 171981300) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID171981300
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O3/c1-13(2)23-19-20(22(27)18-8-6-5-7-17(18)21(19)26)24(15(4)25)16-11-9-14(3)10-12-16/h5-13,23H,1-4H3
InChIKeyNYRKGINXSHUKDR-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide (CID 171981300) is N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide is CC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)c1ccc(C)cc1.
What is the InChIKey of N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is NYRKGINXSHUKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13(2)23-19-20(22(27)18-8-6-5-7-17(18)21(19)26)24(15(4)25)16-11-9-14(3)10-12-16/h5-13,23H,1-4H3.
What are the key properties of N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide?
N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 362.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 171981300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).