N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide

C27H29BrN2O3 — CID 17350150

IUPACN-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide
SMILESCN(C(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H29BrN2O3/c1-27(2,3)20-14-15-24(22(28)16-20)33-18-25(31)30(4)23-13-9-8-12-21(23)26(32)29-17-19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3,(H,29,32)
InChIKeyKQRHOFKQCCWFLA-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.72
Rot. Bonds7

About N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide

N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide (PubChem CID 17350150) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide
PubChem CID17350150
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC NameN-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide
SMILESCN(C(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H29BrN2O3/c1-27(2,3)20-14-15-24(22(28)16-20)33-18-25(31)30(4)23-13-9-8-12-21(23)26(32)29-17-19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3,(H,29,32)
InChIKeyKQRHOFKQCCWFLA-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-methylamino]benzamide
CID 4930793
N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649352
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17350181
2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
CID 22680482
N-benzyl-2-[(2-butoxybenzoyl)-methylamino]benzamide
CID 4941063
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 28576849
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732224
N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
CID 26162998
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide (CID 17350150) is N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide is CN(C(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide?
The InChIKey is KQRHOFKQCCWFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-27(2,3)20-14-15-24(22(28)16-20)33-18-25(31)30(4)23-13-9-8-12-21(23)26(32)29-17-19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3,(H,29,32).
What are the key properties of N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide?
N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide has a molecular weight of 509.44 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-methylamino]benzamide is sourced from PubChem (CID 17350150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).