3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide

C27H30N2O3 — CID 11851752

IUPAC3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2CO)cc1
InChIInChI=1S/C27H30N2O3/c1-27(2,3)23-11-7-18(8-12-23)9-14-25(31)29-24-13-10-20(16-22(24)17-30)19-5-4-6-21(15-19)26(28)32/h4-8,10-13,15-16,30H,9,14,17H2,1-3H3,(H2,28,32)(H,29,31)
InChIKeyMNOHKPKOMBTRSJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.81
Rot. Bonds7

About 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide

3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide (PubChem CID 11851752) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide
PubChem CID11851752
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2CO)cc1
InChIInChI=1S/C27H30N2O3/c1-27(2,3)23-11-7-18(8-12-23)9-14-25(31)29-24-13-10-20(16-22(24)17-30)19-5-4-6-21(15-19)26(28)32/h4-8,10-13,15-16,30H,9,14,17H2,1-3H3,(H2,28,32)(H,29,31)
InChIKeyMNOHKPKOMBTRSJ-UHFFFAOYSA-N
XLogP4.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide?
The IUPAC name of 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide (CID 11851752) is 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide is CC(C)(C)c1ccc(CCC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2CO)cc1.
What is the InChIKey of 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide?
The InChIKey is MNOHKPKOMBTRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-27(2,3)23-11-7-18(8-12-23)9-14-25(31)29-24-13-10-20(16-22(24)17-30)19-5-4-6-21(15-19)26(28)32/h4-8,10-13,15-16,30H,9,14,17H2,1-3H3,(H2,28,32)(H,29,31).
What are the key properties of 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide?
3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-tert-butylphenyl)propanoylamino]-3-(hydroxymethyl)phenyl]benzamide is sourced from PubChem (CID 11851752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).