1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione

C14H18BrN3O2 — CID 114380631

IUPAC1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(Cc2ccc(Br)cc2N)CC1=O
InChIInChI=1S/C14H18BrN3O2/c1-2-5-17-8-14(20)18(9-13(17)19)7-10-3-4-11(15)6-12(10)16/h3-4,6H,2,5,7-9,16H2,1H3
InChIKeySPZGPWVHWBENHA-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.61
Rot. Bonds4

About 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione

1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione (PubChem CID 114380631) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione
PubChem CID114380631
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(Cc2ccc(Br)cc2N)CC1=O
InChIInChI=1S/C14H18BrN3O2/c1-2-5-17-8-14(20)18(9-13(17)19)7-10-3-4-11(15)6-12(10)16/h3-4,6H,2,5,7-9,16H2,1H3
InChIKeySPZGPWVHWBENHA-UHFFFAOYSA-N
XLogP1.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione (CID 114380631) is 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione is CCCN1CC(=O)N(Cc2ccc(Br)cc2N)CC1=O.
What is the InChIKey of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?
The InChIKey is SPZGPWVHWBENHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-2-5-17-8-14(20)18(9-13(17)19)7-10-3-4-11(15)6-12(10)16/h3-4,6H,2,5,7-9,16H2,1H3.
What are the key properties of 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione?
1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione has a molecular weight of 340.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-bromophenyl)methyl]-4-propylpiperazine-2,5-dione is sourced from PubChem (CID 114380631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).