3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione

C19H17N3O2 — CID 67601413

IUPAC3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione
SMILESNCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C19H17N3O2/c20-12-15-8-6-14(7-9-15)11-17-19(24)21-16(18(23)22-17)10-13-4-2-1-3-5-13/h1-11H,12,20H2,(H,21,24)(H,22,23)
InChIKeyHMNPLZIVYVFEFC-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.18
Rot. Bonds3

About 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione

3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione (PubChem CID 67601413) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione
PubChem CID67601413
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione
SMILESNCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C19H17N3O2/c20-12-15-8-6-14(7-9-15)11-17-19(24)21-16(18(23)22-17)10-13-4-2-1-3-5-13/h1-11H,12,20H2,(H,21,24)(H,22,23)
InChIKeyHMNPLZIVYVFEFC-UHFFFAOYSA-N
XLogP0.18
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione (CID 67601413) is 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione is NCc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione?
The InChIKey is HMNPLZIVYVFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-12-15-8-6-14(7-9-15)11-17-19(24)21-16(18(23)22-17)10-13-4-2-1-3-5-13/h1-11H,12,20H2,(H,21,24)(H,22,23).
What are the key properties of 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione?
3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione has a molecular weight of 319.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione is sourced from PubChem (CID 67601413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).