N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide

C27H29BrN2O5 — CID 19203093

IUPACN-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1CC
InChIInChI=1S/C27H29BrN2O5/c1-4-18-14-20(28)12-13-23(18)35-17-26(31)29-21-15-25(34-6-3)22(16-24(21)33-5-2)30-27(32)19-10-8-7-9-11-19/h7-16H,4-6,17H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyOLBYHTXWSJKRIE-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.08
Rot. Bonds11

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

N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (PubChem CID 19203093) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
PubChem CID19203093
Molecular FormulaC27H29BrN2O5
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC NameN-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1CC
InChIInChI=1S/C27H29BrN2O5/c1-4-18-14-20(28)12-13-23(18)35-17-26(31)29-21-15-25(34-6-3)22(16-24(21)33-5-2)30-27(32)19-10-8-7-9-11-19/h7-16H,4-6,17H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyOLBYHTXWSJKRIE-UHFFFAOYSA-N
XLogP6.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.08
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-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203095
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-[4-[[2-(4-ethoxyphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180542
2-(4-bromo-2-ethylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 19201533
N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180537
N-(4-benzamido-2,5-diethoxyphenyl)-2-methylbenzamide
CID 1051986
N-[2,5-diethoxy-4-[3-(4-ethylphenoxy)propanoylamino]phenyl]benzamide
CID 108795827
2-(2-aminophenoxy)-N-(4-bromo-2-ethylphenyl)acetamide
CID 81289571
2-(4-bromo-2-fluorophenoxy)-N-(2-ethylphenyl)acetamide
CID 26036611

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (CID 19203093) is N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1CC.
What is the InChIKey of N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The InChIKey is OLBYHTXWSJKRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O5/c1-4-18-14-20(28)12-13-23(18)35-17-26(31)29-21-15-25(34-6-3)22(16-24(21)33-5-2)30-27(32)19-10-8-7-9-11-19/h7-16H,4-6,17H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide has a molecular weight of 541.44 g/mol, XLogP of 6.08, 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-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is sourced from PubChem (CID 19203093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).