2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione

C24H30N2O4 — CID 121285146

IUPAC2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione
SMILESCCCCC(=CC1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C24H30N2O4/c1-4-6-9-17(24(29)26-14-12-25(5-2)13-15-26)16-20-21(27)18-10-7-8-11-19(18)22(28)23(20)30-3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3
InChIKeyARLWZBQNVCLZQK-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.25
Rot. Bonds7

About 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione

2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione (PubChem CID 121285146) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione
PubChem CID121285146
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione
SMILESCCCCC(=CC1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCN(CC)CC1
InChIInChI=1S/C24H30N2O4/c1-4-6-9-17(24(29)26-14-12-25(5-2)13-15-26)16-20-21(27)18-10-7-8-11-19(18)22(28)23(20)30-3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3
InChIKeyARLWZBQNVCLZQK-UHFFFAOYSA-N
XLogP3.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione (CID 121285146) is 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione is CCCCC(=CC1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N1CCN(CC)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione?
The InChIKey is ARLWZBQNVCLZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-6-9-17(24(29)26-14-12-25(5-2)13-15-26)16-20-21(27)18-10-7-8-11-19(18)22(28)23(20)30-3/h7-8,10-11,16H,4-6,9,12-15H2,1-3H3.
What are the key properties of 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione?
2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione has a molecular weight of 410.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 121285146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).