3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide

C24H30N6O4 — CID 10238663

IUPAC3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(CCCOc3cccc(/C(N)=N/[H])c3)C(=O)C2=O)cc1
InChIInChI=1S/C24H30N6O4/c25-21(26)17-6-8-19(9-7-17)33-14-2-10-29-12-13-30(24(32)23(29)31)11-3-15-34-20-5-1-4-18(16-20)22(27)28/h1,4-9,16H,2-3,10-15H2,(H3,25,26)(H3,27,28)
InChIKeyWQTKIGQLCKINQJ-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.16
Rot. Bonds12

About 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide

3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide (PubChem CID 10238663) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
PubChem CID10238663
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(CCCOc3cccc(/C(N)=N/[H])c3)C(=O)C2=O)cc1
InChIInChI=1S/C24H30N6O4/c25-21(26)17-6-8-19(9-7-17)33-14-2-10-29-12-13-30(24(32)23(29)31)11-3-15-34-20-5-1-4-18(16-20)22(27)28/h1,4-9,16H,2-3,10-15H2,(H3,25,26)(H3,27,28)
InChIKeyWQTKIGQLCKINQJ-UHFFFAOYSA-N
XLogP1.16
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[3-(4-methyl-2,3-dioxopiperazin-1-yl)propoxy]benzenecarboximidamide
CID 58996494
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 67554940
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 22122259
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-thiophen-3-ylpropanoic acid
CID 22122279
4-[2-(3-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61299239
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
CID 22122315
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide (CID 10238663) is 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN2CCN(CCCOc3cccc(/C(N)=N/[H])c3)C(=O)C2=O)cc1.
What is the InChIKey of 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide?
The InChIKey is WQTKIGQLCKINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c25-21(26)17-6-8-19(9-7-17)33-14-2-10-29-12-13-30(24(32)23(29)31)11-3-15-34-20-5-1-4-18(16-20)22(27)28/h1,4-9,16H,2-3,10-15H2,(H3,25,26)(H3,27,28).
What are the key properties of 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide?
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide has a molecular weight of 466.54 g/mol, XLogP of 1.16, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide is sourced from PubChem (CID 10238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).