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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Related Compounds

3-[5-[3-(4-tert-butylphenyl)propanoylamino]-2-pyridinyl]benzamide
CID 11852066
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795397
3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
CID 11851550
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189
N-[3-[3-(4-tert-butylphenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 55573150
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
3-[3-(4-tert-butylphenyl)propanoylamino]-N-cyclopropylbenzamide
CID 46698713
N-[4-[3-(4-tert-butylphenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 19221311
3-(4-ethylphenyl)-N-[2-(hydroxymethyl)phenyl]propanamide
CID 61497838

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).