3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide

C26H27NO3 — CID 17133137

IUPAC3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide
SMILESC=C(C)COc1cccc(C(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H27NO3/c1-20(2)19-30-25-12-6-11-22(18-25)26(28)27-23-13-15-24(16-14-23)29-17-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-16,18H,1,7,10,17,19H2,2H3,(H,27,28)
InChIKeyNYCCTSUTKOGBBA-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.91
Rot. Bonds10

About 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide

3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide (PubChem CID 17133137) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide
PubChem CID17133137
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide
SMILESC=C(C)COc1cccc(C(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H27NO3/c1-20(2)19-30-25-12-6-11-22(18-25)26(28)27-23-13-15-24(16-14-23)29-17-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-16,18H,1,7,10,17,19H2,2H3,(H,27,28)
InChIKeyNYCCTSUTKOGBBA-UHFFFAOYSA-N
XLogP5.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-(2-methylpropoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17140363
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
N-[4-(butanoylamino)phenyl]-3-(2-phenylethoxy)benzamide
CID 17202577
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide?
The IUPAC name of 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide (CID 17133137) is 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide.
What is the SMILES notation for 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide?
The canonical SMILES for 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide is C=C(C)COc1cccc(C(=O)Nc2ccc(OCCCc3ccccc3)cc2)c1.
What is the InChIKey of 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide?
The InChIKey is NYCCTSUTKOGBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-20(2)19-30-25-12-6-11-22(18-25)26(28)27-23-13-15-24(16-14-23)29-17-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-16,18H,1,7,10,17,19H2,2H3,(H,27,28).
What are the key properties of 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide?
3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoxy)-N-[4-(3-phenylpropoxy)phenyl]benzamide is sourced from PubChem (CID 17133137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).