1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione

C23H25N3O5 — CID 58996580

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione
SMILES[C-]#[N+]c1cccc(OCCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c1
InChIInChI=1S/C23H25N3O5/c1-24-18-6-4-7-20(14-18)31-13-5-10-25-11-12-26(23(28)22(25)27)16-17-8-9-19(29-2)15-21(17)30-3/h4,6-9,14-15H,5,10-13,16H2,2-3H3
InChIKeyDSPYUPCAPYVTRK-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.89
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione

1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione (PubChem CID 58996580) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione
PubChem CID58996580
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione
SMILES[C-]#[N+]c1cccc(OCCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c1
InChIInChI=1S/C23H25N3O5/c1-24-18-6-4-7-20(14-18)31-13-5-10-25-11-12-26(23(28)22(25)27)16-17-8-9-19(29-2)15-21(17)30-3/h4,6-9,14-15H,5,10-13,16H2,2-3H3
InChIKeyDSPYUPCAPYVTRK-UHFFFAOYSA-N
XLogP2.89
TPSA72.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
CID 139953981
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
8-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrazino[2,3-e][1,4]diazepine-6,9-dione
CID 102119190
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
1-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]imidazolidin-2-one
CID 63363032
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione
CID 86685386
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione (CID 58996580) is 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione is [C-]#[N+]c1cccc(OCCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione?
The InChIKey is DSPYUPCAPYVTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-24-18-6-4-7-20(14-18)31-13-5-10-25-11-12-26(23(28)22(25)27)16-17-8-9-19(29-2)15-21(17)30-3/h4,6-9,14-15H,5,10-13,16H2,2-3H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione?
1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione has a molecular weight of 423.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione is sourced from PubChem (CID 58996580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).