3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid

C23H25ClN4O5 — CID 67553204

IUPAC3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccccc3Cl)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C23H25ClN4O5/c1-2-11-27-19(33-15-9-7-14(8-10-15)21(25)26)13-28(23(32)22(27)31)18(12-20(29)30)16-5-3-4-6-17(16)24/h3-10,18-19H,2,11-13H2,1H3,(H3,25,26)(H,29,30)
InChIKeyQHFZKWDJFFAGKR-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.63
Rot. Bonds9

About 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid

3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid (PubChem CID 67553204) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid
PubChem CID67553204
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccccc3Cl)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C23H25ClN4O5/c1-2-11-27-19(33-15-9-7-14(8-10-15)21(25)26)13-28(23(32)22(27)31)18(12-20(29)30)16-5-3-4-6-17(16)24/h3-10,18-19H,2,11-13H2,1H3,(H3,25,26)(H,29,30)
InChIKeyQHFZKWDJFFAGKR-UHFFFAOYSA-N
XLogP2.63
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid (CID 67553204) is 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid is [H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccccc3Cl)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid?
The InChIKey is QHFZKWDJFFAGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-2-11-27-19(33-15-9-7-14(8-10-15)21(25)26)13-28(23(32)22(27)31)18(12-20(29)30)16-5-3-4-6-17(16)24/h3-10,18-19H,2,11-13H2,1H3,(H3,25,26)(H,29,30).
What are the key properties of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid?
3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid has a molecular weight of 472.93 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 67553204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).