4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione

C16H21N3O2 — CID 66063538

IUPAC4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione
SMILESCc1cc(CNC2CC2)ccc1N1CC(=O)NC(=O)C1C
InChIInChI=1S/C16H21N3O2/c1-10-7-12(8-17-13-4-5-13)3-6-14(10)19-9-15(20)18-16(21)11(19)2/h3,6-7,11,13,17H,4-5,8-9H2,1-2H3,(H,18,20,21)
InChIKeyKYUOUGKAQMVAID-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.10
Rot. Bonds4

About 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione

4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione (PubChem CID 66063538) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione
PubChem CID66063538
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione
SMILESCc1cc(CNC2CC2)ccc1N1CC(=O)NC(=O)C1C
InChIInChI=1S/C16H21N3O2/c1-10-7-12(8-17-13-4-5-13)3-6-14(10)19-9-15(20)18-16(21)11(19)2/h3,6-7,11,13,17H,4-5,8-9H2,1-2H3,(H,18,20,21)
InChIKeyKYUOUGKAQMVAID-UHFFFAOYSA-N
XLogP1.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione (CID 66063538) is 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione is Cc1cc(CNC2CC2)ccc1N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is KYUOUGKAQMVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-7-12(8-17-13-4-5-13)3-6-14(10)19-9-15(20)18-16(21)11(19)2/h3,6-7,11,13,17H,4-5,8-9H2,1-2H3,(H,18,20,21).
What are the key properties of 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione?
4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 287.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).