1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione

C16H16N4O2 — CID 50990695

IUPAC1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione
SMILESCn1cccc1/C=N/N1CC(=O)N(c2ccccc2)CC1=O
InChIInChI=1S/C16H16N4O2/c1-18-9-5-8-14(18)10-17-20-12-15(21)19(11-16(20)22)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyKUYZWRYSZIQJLS-LICLKQGHSA-N
MW296.33 g/mol
LogP1.23
Rot. Bonds3

About 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione

1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione (PubChem CID 50990695) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione
PubChem CID50990695
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione
SMILESCn1cccc1/C=N/N1CC(=O)N(c2ccccc2)CC1=O
InChIInChI=1S/C16H16N4O2/c1-18-9-5-8-14(18)10-17-20-12-15(21)19(11-16(20)22)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyKUYZWRYSZIQJLS-LICLKQGHSA-N
XLogP1.23
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione (CID 50990695) is 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione is Cn1cccc1/C=N/N1CC(=O)N(c2ccccc2)CC1=O.
What is the InChIKey of 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione?
The InChIKey is KUYZWRYSZIQJLS-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-18-9-5-8-14(18)10-17-20-12-15(21)19(11-16(20)22)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b17-10+.
What are the key properties of 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione?
1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione has a molecular weight of 296.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-4-phenylpiperazine-2,5-dione is sourced from PubChem (CID 50990695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).