4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione

C16H22N4O2 — CID 117487255

IUPAC4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione
SMILESCN1CC(CN)CC1c1ccccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C16H22N4O2/c1-19-8-11(7-17)6-14(19)12-4-2-3-5-13(12)20-9-15(21)18-16(22)10-20/h2-5,11,14H,6-10,17H2,1H3,(H,18,21,22)
InChIKeyQKUOJNIUMUMARE-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.10
Rot. Bonds3

About 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione

4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione (PubChem CID 117487255) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione
PubChem CID117487255
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione
SMILESCN1CC(CN)CC1c1ccccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C16H22N4O2/c1-19-8-11(7-17)6-14(19)12-4-2-3-5-13(12)20-9-15(21)18-16(22)10-20/h2-5,11,14H,6-10,17H2,1H3,(H,18,21,22)
InChIKeyQKUOJNIUMUMARE-UHFFFAOYSA-N
XLogP0.10
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione (CID 117487255) is 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione is CN1CC(CN)CC1c1ccccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione?
The InChIKey is QKUOJNIUMUMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-19-8-11(7-17)6-14(19)12-4-2-3-5-13(12)20-9-15(21)18-16(22)10-20/h2-5,11,14H,6-10,17H2,1H3,(H,18,21,22).
What are the key properties of 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione?
4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione has a molecular weight of 302.38 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione is sourced from PubChem (CID 117487255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).