N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide

C12H16N2O4 — CID 144547616

IUPACN-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
SMILESCC(=O)NCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-8(15)13-4-5-14-12(18)7-9-2-3-10(16)11(17)6-9/h2-3,6,16-17H,4-5,7H2,1H3,(H,13,15)(H,14,18)
InChIKeyMAOCAUPSGSAMBN-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.11
Rot. Bonds5

About N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide

N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 144547616) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
PubChem CID144547616
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide
SMILESCC(=O)NCCNC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-8(15)13-4-5-14-12(18)7-9-2-3-10(16)11(17)6-9/h2-3,6,16-17H,4-5,7H2,1H3,(H,13,15)(H,14,18)
InChIKeyMAOCAUPSGSAMBN-UHFFFAOYSA-N
XLogP-0.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-(3,4-dihydroxyphenyl)-N-[3-[2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]ethylamino]propyl]acetamide
CID 71541168
N-(4-acetamidophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199133
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-(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-[(4-chlorophenyl)methyl]-2-(3,4-dihydroxyphenyl)acetamide
CID 113199023
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 122159315
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
N-(2-acetamidoethyl)-2-(1H-pyrrol-3-yl)acetamide
CID 110769164

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide (CID 144547616) is N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide is CC(=O)NCCNC(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide?
The InChIKey is MAOCAUPSGSAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)13-4-5-14-12(18)7-9-2-3-10(16)11(17)6-9/h2-3,6,16-17H,4-5,7H2,1H3,(H,13,15)(H,14,18).
What are the key properties of N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide?
N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 252.27 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 144547616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).