2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

C24H28N4O2 — CID 143764711

IUPAC2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESCc1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-17-7-9-18(10-8-17)28-15-13-27(14-16-28)12-4-11-26-22-21(25)23(29)19-5-2-3-6-20(19)24(22)30/h2-3,5-10,26H,4,11-16,25H2,1H3
InChIKeyISTCRDDHIXHLBO-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.35
Rot. Bonds6

About 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione

2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (PubChem CID 143764711) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
PubChem CID143764711
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
SMILESCc1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-17-7-9-18(10-8-17)28-15-13-27(14-16-28)12-4-11-26-22-21(25)23(29)19-5-2-3-6-20(19)24(22)30/h2-3,5-10,26H,4,11-16,25H2,1H3
InChIKeyISTCRDDHIXHLBO-UHFFFAOYSA-N
XLogP2.35
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 130182380
2-amino-3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 130182190
ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 143764592
2-amino-3-[2-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;hydroxyazanium
CID 143764820
2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
CID 143764701
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
CID 130182218
2-hydroxy-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 15458689
2-amino-3-[2-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethylamino]naphthalene-1,4-dione;methoxyazanium
CID 143764964
2-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]ethyl 4-morpholin-4-ylbenzoate;methoxyazanium
CID 143765036
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 13320378
1-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-4,5-dihydroimidazol-2-amine
CID 10518421
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-methylphenyl)piperazine
CID 21048764

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione (CID 143764711) is 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is Cc1ccc(N2CCN(CCCNC3=C(N)C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
The InChIKey is ISTCRDDHIXHLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-7-9-18(10-8-17)28-15-13-27(14-16-28)12-4-11-26-22-21(25)23(29)19-5-2-3-6-20(19)24(22)30/h2-3,5-10,26H,4,11-16,25H2,1H3.
What are the key properties of 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione?
2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione has a molecular weight of 404.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 143764711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).