N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide

C27H29BrN2O3 — CID 26162998

IUPACN-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-27(2,3)21-13-14-24(23(28)16-21)33-18-25(31)29-22-12-8-11-20(15-22)26(32)30(4)17-19-9-6-5-7-10-19/h5-16H,17-18H2,1-4H3,(H,29,31)
InChIKeyXROBQCAZFASQKY-UHFFFAOYSA-N
MW509.44 g/mol
LogP6.04
Rot. Bonds7

About N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide

N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide (PubChem CID 26162998) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
PubChem CID26162998
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC NameN-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-27(2,3)21-13-14-24(23(28)16-21)33-18-25(31)29-22-12-8-11-20(15-22)26(32)30(4)17-19-9-6-5-7-10-19/h5-16H,17-18H2,1-4H3,(H,29,31)
InChIKeyXROBQCAZFASQKY-UHFFFAOYSA-N
XLogP6.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231891
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
N-benzyl-N-methyl-3-[(2-phenoxyacetyl)amino]benzamide
CID 26162773
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231792
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
N-benzyl-3-[[2-(tert-butylamino)acetyl]amino]-N-methylbenzamide
CID 54813861
N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide
CID 26162981
N-benzyl-N-methyl-3-[[2-(2-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54828122
N-[4-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-tert-butylphenoxy)acetamide
CID 17350095
3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221948

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide (CID 26162998) is N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide?
The InChIKey is XROBQCAZFASQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-27(2,3)21-13-14-24(23(28)16-21)33-18-25(31)29-22-12-8-11-20(15-22)26(32)30(4)17-19-9-6-5-7-10-19/h5-16H,17-18H2,1-4H3,(H,29,31).
What are the key properties of N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide?
N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide has a molecular weight of 509.44 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 26162998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).