2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid

C36H56N2O4 — CID 68638261

IUPAC2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1cccc(-c2cc(CC(=O)O)ccc2OC)c1CN(CC)C(C)=O
InChIInChI=1S/C36H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-37-34-22-20-21-31(33(34)28-38(6-2)29(3)39)32-26-30(27-36(40)41)23-24-35(32)42-4/h20-24,26,37H,5-19,25,27-28H2,1-4H3,(H,40,41)
InChIKeyGZESHAWHAIMUFZ-UHFFFAOYSA-N
MW580.85 g/mol
LogP9.25
Rot. Bonds23

About 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 68638261) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID68638261
Molecular FormulaC36H56N2O4
Molecular Weight580.85 g/mol
Exact Mass580.42
IUPAC Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCCCCCCCCCCCCCCCNc1cccc(-c2cc(CC(=O)O)ccc2OC)c1CN(CC)C(C)=O
InChIInChI=1S/C36H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-37-34-22-20-21-31(33(34)28-38(6-2)29(3)39)32-26-30(27-36(40)41)23-24-35(32)42-4/h20-24,26,37H,5-19,25,27-28H2,1-4H3,(H,40,41)
InChIKeyGZESHAWHAIMUFZ-UHFFFAOYSA-N
XLogP9.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid (CID 68638261) is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid is CCCCCCCCCCCCCCCCNc1cccc(-c2cc(CC(=O)O)ccc2OC)c1CN(CC)C(C)=O.
What is the InChIKey of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is GZESHAWHAIMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-37-34-22-20-21-31(33(34)28-38(6-2)29(3)39)32-26-30(27-36(40)41)23-24-35(32)42-4/h20-24,26,37H,5-19,25,27-28H2,1-4H3,(H,40,41).
What are the key properties of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 580.85 g/mol, XLogP of 9.25, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-3-(hexadecylamino)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 68638261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).