2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione

C28H29N3O2 — CID 130182218

IUPAC2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
SMILESCC1=C(NCCCN2CCN(c3cccc4ccccc34)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29N3O2/c1-20-26(28(33)24-12-5-4-11-23(24)27(20)32)29-14-7-15-30-16-18-31(19-17-30)25-13-6-9-21-8-2-3-10-22(21)25/h2-6,8-13,29H,7,14-19H2,1H3
InChIKeyWAEYLLFGOACDNA-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.29
Rot. Bonds6

About 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione

2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione (PubChem CID 130182218) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
PubChem CID130182218
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione
SMILESCC1=C(NCCCN2CCN(c3cccc4ccccc34)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29N3O2/c1-20-26(28(33)24-12-5-4-11-23(24)27(20)32)29-14-7-15-30-16-18-31(19-17-30)25-13-6-9-21-8-2-3-10-22(21)25/h2-6,8-13,29H,7,14-19H2,1H3
InChIKeyWAEYLLFGOACDNA-UHFFFAOYSA-N
XLogP4.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-9-oxofluorene-2-carboxamide;hydrochloride
CID 19366294
2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 143764711
hydroxy-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,4-dioxonaphthalen-2-yl]azanium
CID 143764643
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]isoquinolin-1-amine;hydrobromide
CID 67631277
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-4-methylquinolin-2-amine
CID 22998888
3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-1,2,3-benzotriazin-4-one
CID 24777372
N-[3-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-pyridinyl]butanamide
CID 143300656
tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
CID 69419386
1-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-6,7-dihydro-5H-indol-4-one
CID 11361631
1-naphthalen-1-yl-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46545515

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione (CID 130182218) is 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione is CC1=C(NCCCN2CCN(c3cccc4ccccc34)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione?
The InChIKey is WAEYLLFGOACDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-26(28(33)24-12-5-4-11-23(24)27(20)32)29-14-7-15-30-16-18-31(19-17-30)25-13-6-9-21-8-2-3-10-22(21)25/h2-6,8-13,29H,7,14-19H2,1H3.
What are the key properties of 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione?
2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione has a molecular weight of 439.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 130182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).