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

C86H82BrCl4N11O8 — CID 165100920

IUPAC2-(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
SMILESCCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.Cc1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21Cl2N3O2.C22H22N2O2.C21H20BrN3O2.C21H19Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29;1-15-8-7-9-16(14-15)23-19-20(24-12-5-2-6-13-24)22(26)18-11-4-3-10-17(18)21(19)25;1-24-10-12-25(13-11-24)19-18(23-15-8-6-14(22)7-9-15)20(26)16-4-2-3-5-17(16)21(19)27;1-25-8-10-26(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/h3-8,13,25H,2,9-12H2,1H3;3-4,7-11,14,23H,2,5-6,12-13H2,1H3;2-9,23H,10-13H2,1H3;2-7,12,24H,8-11H2,1H3
InChIKeyYHODJKOBBATXBZ-UHFFFAOYSA-N
MW1619.39 g/mol
LogP15.86
Rot. Bonds13

About 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

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 (PubChem CID 165100920) has the molecular formula C86H82BrCl4N11O8 and a molecular weight of 1619.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID165100920
Molecular FormulaC86H82BrCl4N11O8
Molecular Weight1619.39 g/mol
Exact Mass1615.43
IUPAC Name2-(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
SMILESCCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.Cc1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21Cl2N3O2.C22H22N2O2.C21H20BrN3O2.C21H19Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29;1-15-8-7-9-16(14-15)23-19-20(24-12-5-2-6-13-24)22(26)18-11-4-3-10-17(18)21(19)25;1-24-10-12-25(13-11-24)19-18(23-15-8-6-14(22)7-9-15)20(26)16-4-2-3-5-17(16)21(19)27;1-25-8-10-26(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/h3-8,13,25H,2,9-12H2,1H3;3-4,7-11,14,23H,2,5-6,12-13H2,1H3;2-9,23H,10-13H2,1H3;2-7,12,24H,8-11H2,1H3
InChIKeyYHODJKOBBATXBZ-UHFFFAOYSA-N
XLogP15.86
TPSA207.36 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.39
LogP ≤ 515.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromoanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione;2-(3-bromoanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(4-bromoanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(4-chloro-3-methylanilino)-3-pyrrolidin-1-ylnaphthalene-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-(3,4-dichloroanilino)-3-(4-propan-2-ylpiperazin-1-yl)naphthalene-1,4-dione;bis(2-(3-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione)
CID 165109443
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-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 57339364
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 46500627
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
CID 23932334
4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]amino]-N-pyridin-2-ylbenzenesulfonamide
CID 58398231
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 5339647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.CN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1.Cc1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 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?
The InChIKey is YHODJKOBBATXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2.C22H22N2O2.C21H20BrN3O2.C21H19Cl2N3O2/c1-2-26-9-11-27(12-10-26)20-19(25-14-7-8-17(23)18(24)13-14)21(28)15-5-3-4-6-16(15)22(20)29;1-15-8-7-9-16(14-15)23-19-20(24-12-5-2-6-13-24)22(26)18-11-4-3-10-17(18)21(19)25;1-24-10-12-25(13-11-24)19-18(23-15-8-6-14(22)7-9-15)20(26)16-4-2-3-5-17(16)21(19)27;1-25-8-10-26(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/h3-8,13,25H,2,9-12H2,1H3;3-4,7-11,14,23H,2,5-6,12-13H2,1H3;2-9,23H,10-13H2,1H3;2-7,12,24H,8-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1619.39 g/mol, XLogP of 15.86, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165100920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).