N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide

C21H19N3O5 — CID 4274269

IUPACN-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(N2CCN(C(=O)c3ccco3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O5/c1-13(25)22-17-18(20(27)15-6-3-2-5-14(15)19(17)26)23-8-10-24(11-9-23)21(28)16-7-4-12-29-16/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyCLLLBHNSDIBSIX-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.46
Rot. Bonds3

About N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide

N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 4274269) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID4274269
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)NC1=C(N2CCN(C(=O)c3ccco3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O5/c1-13(25)22-17-18(20(27)15-6-3-2-5-14(15)19(17)26)23-8-10-24(11-9-23)21(28)16-7-4-12-29-16/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyCLLLBHNSDIBSIX-UHFFFAOYSA-N
XLogP1.46
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide (CID 4274269) is N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide is CC(=O)NC1=C(N2CCN(C(=O)c3ccco3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is CLLLBHNSDIBSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13(25)22-17-18(20(27)15-6-3-2-5-14(15)19(17)26)23-8-10-24(11-9-23)21(28)16-7-4-12-29-16/h2-7,12H,8-11H2,1H3,(H,22,25).
What are the key properties of N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide?
N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 393.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 4274269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).