N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide

C29H33BrN2O5 — CID 19203095

IUPACN-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C29H33BrN2O5/c1-6-35-26-16-24(32-29(34)20-11-9-8-10-12-20)27(36-7-2)15-23(26)31-28(33)17-37-25-13-19(5)22(30)14-21(25)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyMJHGOYQHCUSSFL-UHFFFAOYSA-N
MW569.50 g/mol
LogP6.95
Rot. Bonds11

About N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide

N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (PubChem CID 19203095) has the molecular formula C29H33BrN2O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
PubChem CID19203095
Molecular FormulaC29H33BrN2O5
Molecular Weight569.50 g/mol
Exact Mass568.16
IUPAC NameN-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C29H33BrN2O5/c1-6-35-26-16-24(32-29(34)20-11-9-8-10-12-20)27(36-7-2)15-23(26)31-28(33)17-37-25-13-19(5)22(30)14-21(25)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyMJHGOYQHCUSSFL-UHFFFAOYSA-N
XLogP6.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203094
N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203093
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202393
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380158
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(1-phenylethyl)acetamide
CID 2792510
N-[4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180524
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
N-(4-benzamido-2,5-diethoxyphenyl)-2-methylbenzamide
CID 1051986
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-fluorophenyl)acetamide
CID 19202062
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 3280750

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (CID 19203095) is N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1cc(C)c(Br)cc1C(C)C.
What is the InChIKey of N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The InChIKey is MJHGOYQHCUSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O5/c1-6-35-26-16-24(32-29(34)20-11-9-8-10-12-20)27(36-7-2)15-23(26)31-28(33)17-37-25-13-19(5)22(30)14-21(25)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide has a molecular weight of 569.50 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is sourced from PubChem (CID 19203095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).