2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide

C25H34N2O3 — CID 54821930

IUPAC2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
SMILESC=C(C)COc1ccccc1NC(=O)CNc1ccc(OCCCCCCC)cc1
InChIInChI=1S/C25H34N2O3/c1-4-5-6-7-10-17-29-22-15-13-21(14-16-22)26-18-25(28)27-23-11-8-9-12-24(23)30-19-20(2)3/h8-9,11-16,26H,2,4-7,10,17-19H2,1,3H3,(H,27,28)
InChIKeyIUMYBDASNBDFLC-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.04
Rot. Bonds14

About 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide

2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide (PubChem CID 54821930) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
PubChem CID54821930
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
SMILESC=C(C)COc1ccccc1NC(=O)CNc1ccc(OCCCCCCC)cc1
InChIInChI=1S/C25H34N2O3/c1-4-5-6-7-10-17-29-22-15-13-21(14-16-22)26-18-25(28)27-23-11-8-9-12-24(23)30-19-20(2)3/h8-9,11-16,26H,2,4-7,10,17-19H2,1,3H3,(H,27,28)
InChIKeyIUMYBDASNBDFLC-UHFFFAOYSA-N
XLogP6.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54822084
N-[2-(2-methylprop-2-enoxy)phenyl]-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54823642
N-[2-(2-methylprop-2-enoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822255
N-(2-butoxyphenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821544
N-(2-fluorophenyl)-2-(4-heptoxyanilino)acetamide
CID 54821927
N-[2-(2-phenoxyethoxy)phenyl]-2-(4-propoxyanilino)acetamide
CID 54820282
N-(2-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820437
N-(4-hexoxyphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130457
2-(2-ethoxyanilino)-N-[4-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54817171
N-(4-butoxyphenyl)-2-[3-(2-methylprop-2-enoxy)anilino]acetamide
CID 54825836
N-(2-ethoxyphenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822263
2-[2-(2-ethoxyethoxy)anilino]-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide
CID 54827379

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide?
The IUPAC name of 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide (CID 54821930) is 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide is C=C(C)COc1ccccc1NC(=O)CNc1ccc(OCCCCCCC)cc1.
What is the InChIKey of 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide?
The InChIKey is IUMYBDASNBDFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-5-6-7-10-17-29-22-15-13-21(14-16-22)26-18-25(28)27-23-11-8-9-12-24(23)30-19-20(2)3/h8-9,11-16,26H,2,4-7,10,17-19H2,1,3H3,(H,27,28).
What are the key properties of 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide?
2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide has a molecular weight of 410.56 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxyanilino)-N-[2-(2-methylprop-2-enoxy)phenyl]acetamide is sourced from PubChem (CID 54821930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).