2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide

C21H27N3O6 — CID 71541168

IUPAC2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
SMILESO=C(Cc1ccc(O)c(O)c1)NCCCNCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H27N3O6/c25-16-4-2-14(10-18(16)27)12-20(29)23-7-1-6-22-8-9-24-21(30)13-15-3-5-17(26)19(28)11-15/h2-5,10-11,22,25-28H,1,6-9,12-13H2,(H,23,29)(H,24,30)
InChIKeyVGUNMPLQMXSZAS-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.51
Rot. Bonds11

About 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide

2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide (PubChem CID 71541168) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
PubChem CID71541168
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
SMILESO=C(Cc1ccc(O)c(O)c1)NCCCNCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C21H27N3O6/c25-16-4-2-14(10-18(16)27)12-20(29)23-7-1-6-22-8-9-24-21(30)13-15-3-5-17(26)19(28)11-15/h2-5,10-11,22,25-28H,1,6-9,12-13H2,(H,23,29)(H,24,30)
InChIKeyVGUNMPLQMXSZAS-UHFFFAOYSA-N
XLogP0.51
TPSA151.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 50.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 144547616
4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium
CID 71597204
2-(3,4-dihydroxyphenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113199033
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydroxyphenyl)acetamide
CID 113199023
N-[3-(ethylamino)propyl]-2-(4-hydroxyphenyl)acetamide
CID 43601526
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
2-(4-amino-3-hydroxyphenyl)-N-butylacetamide
CID 69306621
2-(3,4-dichlorophenyl)-N-[3-(ethylamino)propyl]acetamide
CID 55146750
N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 163322636
2-(3,4-dihydroxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 113199035
2-(3,4-dihydroxyphenyl)acetic acid
CID 547

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide (CID 71541168) is 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide is O=C(Cc1ccc(O)c(O)c1)NCCCNCCNC(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide?
The InChIKey is VGUNMPLQMXSZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c25-16-4-2-14(10-18(16)27)12-20(29)23-7-1-6-22-8-9-24-21(30)13-15-3-5-17(26)19(28)11-15/h2-5,10-11,22,25-28H,1,6-9,12-13H2,(H,23,29)(H,24,30).
What are the key properties of 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide?
2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 0.51, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide is sourced from PubChem (CID 71541168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).