4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione

C13H15N3O3 — CID 66063044

IUPAC4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H15N3O3/c1-8-12(18)15-11(17)7-16(8)13(19)10-4-2-9(6-14)3-5-10/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
InChIKeyGOUDTRBIFKDPNE-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.37
Rot. Bonds2

About 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione

4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063044) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
PubChem CID66063044
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H15N3O3/c1-8-12(18)15-11(17)7-16(8)13(19)10-4-2-9(6-14)3-5-10/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
InChIKeyGOUDTRBIFKDPNE-UHFFFAOYSA-N
XLogP-0.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione (CID 66063044) is 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1ccc(CN)cc1.
What is the InChIKey of 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is GOUDTRBIFKDPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-12(18)15-11(17)7-16(8)13(19)10-4-2-9(6-14)3-5-10/h2-5,8H,6-7,14H2,1H3,(H,15,17,18).
What are the key properties of 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione?
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 261.28 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).