2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

C21H19F2N3O2 — CID 46500627

IUPAC2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3
InChIKeyUNHXGPRWIAUMOT-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.91
Rot. Bonds3

About 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (PubChem CID 46500627) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
PubChem CID46500627
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3
InChIKeyUNHXGPRWIAUMOT-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[6-(3,4-difluoroanilino)-5,8-dioxo-7-pyrrolidin-1-ylnaphthalen-2-yl]carbamate
CID 59123890
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 58398231
2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
CID 57339344
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-(4-bromoanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione;2-(3,4-dichloroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(3-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 165100920
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 5380098
2-(ethylamino)-3-morpholin-4-ylnaphthalene-1,4-dione
CID 14692055
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (CID 46500627) is 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione is CN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The InChIKey is UNHXGPRWIAUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3.
What are the key properties of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione has a molecular weight of 383.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 46500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).