N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide

C28H31BrN2O3 — CID 17235130

IUPACN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31BrN2O3/c1-18(2)24-16-21(29)10-15-25(24)34-17-26(32)30-22-11-13-23(14-12-22)31-27(33)19-6-8-20(9-7-19)28(3,4)5/h6-16,18H,17H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyAACRCURFVMJCSQ-UHFFFAOYSA-N
MW523.47 g/mol
LogP7.14
Rot. Bonds7

About N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide

N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide (PubChem CID 17235130) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
PubChem CID17235130
Molecular FormulaC28H31BrN2O3
Molecular Weight523.47 g/mol
Exact Mass522.15
IUPAC NameN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31BrN2O3/c1-18(2)24-16-21(29)10-15-25(24)34-17-26(32)30-22-11-13-23(14-12-22)31-27(33)19-6-8-20(9-7-19)28(3,4)5/h6-16,18H,17H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyAACRCURFVMJCSQ-UHFFFAOYSA-N
XLogP7.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide with MolForge

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Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17188963
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 17188857
2-(4-bromo-2-propan-2-ylphenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 17188894
N-(3-bromophenyl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 17252223
4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
CID 3380438
4-tert-butyl-N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]benzamide
CID 1221634
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189087
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203094
N-[3-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189024
5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
CID 17235080
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide (CID 17235130) is N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide is CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide?
The InChIKey is AACRCURFVMJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-18(2)24-16-21(29)10-15-25(24)34-17-26(32)30-22-11-13-23(14-12-22)31-27(33)19-6-8-20(9-7-19)28(3,4)5/h6-16,18H,17H2,1-5H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide?
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide has a molecular weight of 523.47 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 17235130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).