methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate

C25H28N4O7 — CID 86753757

IUPACmethyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCCOc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C25H28N4O7/c1-34-21(30)16-29-14-13-28(23(31)24(29)32)12-5-15-35-20-10-8-19(9-11-20)22(26)27-25(33)36-17-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,26,27,33)
InChIKeyIBULUNHRVKHGBB-UHFFFAOYSA-N
MW496.52 g/mol
LogP1.34
Rot. Bonds10

About methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate

methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate (PubChem CID 86753757) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate
PubChem CID86753757
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Namemethyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCCOc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)C(=O)C1=O
InChIInChI=1S/C25H28N4O7/c1-34-21(30)16-29-14-13-28(23(31)24(29)32)12-5-15-35-20-10-8-19(9-11-20)22(26)27-25(33)36-17-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,26,27,33)
InChIKeyIBULUNHRVKHGBB-UHFFFAOYSA-N
XLogP1.34
TPSA140.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2-[[(2R)-1-[(2S)-2-[2-(4-carbamimidoylphenoxy)ethyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 11048789
2-[[(2R)-1-[(2R)-2-[2-(4-carbamimidoylphenoxy)ethyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 11070538
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] morpholine-4-carboxylate
CID 9581143
{2-Oxo-4-[4-(2-phenylethoxy)benzyl]piperazin-1-yl}acetic acid
CID 77078572
Ethyl 2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetate
CID 2816818
ethyl 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetate
CID 5715033
2-(4-Methylphenoxy)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-2-EN-8-YL]ethan-1-one
CID 91888903
[[Amino-(4-methoxyphenyl)methylidene]amino] morpholine-4-carboxylate
CID 2746750
Ethyl 4-(3-{3-[4-(benzyloxy)phenyl]-5-oxo-2,5-dihydro-1,2,4-triazin-6-YL}propanoyl)piperazine-1-carboxylate
CID 135868238
4-[4-(4-Amidinophenoxy)butyl]-2,3-dioxopiperazine trifluoroacetate
CID 22122200
4-[3-(4-Amidinophenoxy)propyl]-2,3-dioxopiperazine trifluoroacetate
CID 22122234
3-[4-[3-(4-Carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(2-fluorophenyl)propanoic acid
CID 22122273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate (CID 86753757) is methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(CCCOc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)C(=O)C1=O.
What is the InChIKey of methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate?
The InChIKey is IBULUNHRVKHGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-34-21(30)16-29-14-13-28(23(31)24(29)32)12-5-15-35-20-10-8-19(9-11-20)22(26)27-25(33)36-17-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,26,27,33).
What are the key properties of methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate?
methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate has a molecular weight of 496.52 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dioxo-4-[3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenoxy]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86753757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).