4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium

C23H32N3O6+ — CID 71597204

IUPAC4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium
SMILESO=C(Cc1ccc(O)c(O)c1)NCCCC[NH2+]CCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H31N3O6/c27-18-6-4-16(12-20(18)29)14-22(31)25-10-2-1-8-24-9-3-11-26-23(32)15-17-5-7-19(28)21(30)13-17/h4-7,12-13,24,27-30H,1-3,8-11,14-15H2,(H,25,31)(H,26,32)/p+1
InChIKeyQNQHXGWBRGEDIL-UHFFFAOYSA-O
MW446.52 g/mol
LogP0.26
Rot. Bonds13

About 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium

4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium (PubChem CID 71597204) has the molecular formula C23H32N3O6+ and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium.

Molecular Properties

Compound Name4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium
PubChem CID71597204
Molecular FormulaC23H32N3O6+
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium
SMILESO=C(Cc1ccc(O)c(O)c1)NCCCC[NH2+]CCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C23H31N3O6/c27-18-6-4-16(12-20(18)29)14-22(31)25-10-2-1-8-24-9-3-11-26-23(32)15-17-5-7-19(28)21(30)13-17/h4-7,12-13,24,27-30H,1-3,8-11,14-15H2,(H,25,31)(H,26,32)/p+1
InChIKeyQNQHXGWBRGEDIL-UHFFFAOYSA-O
XLogP0.26
TPSA155.73 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 50.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium with MolForge

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Related Compounds

3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium
CID 71597495
2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
CID 71541168
N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 144547616
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
2-(3,4-dihydroxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 113199035
2-(3,4-dihydroxyphenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113199033
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78796880
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydroxyphenyl)acetamide
CID 113199023
2-(4-amino-3-hydroxyphenyl)-N-butylacetamide
CID 69306621
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium?
The IUPAC name of 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium (CID 71597204) is 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium.
What is the SMILES notation for 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium?
The canonical SMILES for 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium is O=C(Cc1ccc(O)c(O)c1)NCCCC[NH2+]CCCNC(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium?
The InChIKey is QNQHXGWBRGEDIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O6/c27-18-6-4-16(12-20(18)29)14-22(31)25-10-2-1-8-24-9-3-11-26-23(32)15-17-5-7-19(28)21(30)13-17/h4-7,12-13,24,27-30H,1-3,8-11,14-15H2,(H,25,31)(H,26,32)/p+1.
What are the key properties of 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium?
4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium has a molecular weight of 446.52 g/mol, XLogP of 0.26, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium is sourced from PubChem (CID 71597204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).