2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane

C29H44N2O2 — CID 91513037

IUPAC2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane
SMILESC=C(Nc1ccc(OCCCCCCCCCCCC)cc1)C(=O)Nc1ccccc1.CC
InChIInChI=1S/C27H38N2O2.C2H6/c1-3-4-5-6-7-8-9-10-11-15-22-31-26-20-18-25(19-21-26)28-23(2)27(30)29-24-16-13-12-14-17-24;1-2/h12-14,16-21,28H,2-11,15,22H2,1H3,(H,29,30);1-2H3
InChIKeyUWVSFIBEBBRWOD-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.58
Rot. Bonds16

About 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane

2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane (PubChem CID 91513037) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane.

Molecular Properties

Compound Name2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane
PubChem CID91513037
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane
SMILESC=C(Nc1ccc(OCCCCCCCCCCCC)cc1)C(=O)Nc1ccccc1.CC
InChIInChI=1S/C27H38N2O2.C2H6/c1-3-4-5-6-7-8-9-10-11-15-22-31-26-20-18-25(19-21-26)28-23(2)27(30)29-24-16-13-12-14-17-24;1-2/h12-14,16-21,28H,2-11,15,22H2,1H3,(H,29,30);1-2H3
InChIKeyUWVSFIBEBBRWOD-UHFFFAOYSA-N
XLogP8.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
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CID 142679131

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane?
The IUPAC name of 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane (CID 91513037) is 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane.
What is the SMILES notation for 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane?
The canonical SMILES for 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane is C=C(Nc1ccc(OCCCCCCCCCCCC)cc1)C(=O)Nc1ccccc1.CC.
What is the InChIKey of 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane?
The InChIKey is UWVSFIBEBBRWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2.C2H6/c1-3-4-5-6-7-8-9-10-11-15-22-31-26-20-18-25(19-21-26)28-23(2)27(30)29-24-16-13-12-14-17-24;1-2/h12-14,16-21,28H,2-11,15,22H2,1H3,(H,29,30);1-2H3.
What are the key properties of 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane?
2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane has a molecular weight of 452.68 g/mol, XLogP of 8.58, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane is sourced from PubChem (CID 91513037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).