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

C28H31BrN2O5 — CID 19203094

IUPACN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C28H31BrN2O5/c1-5-34-25-16-23(31-28(33)19-10-8-7-9-11-19)26(35-6-2)15-22(25)30-27(32)17-36-24-13-12-20(29)14-21(24)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNYNYRCQWJJBKLS-UHFFFAOYSA-N
MW555.47 g/mol
LogP6.64
Rot. Bonds11

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

N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (PubChem CID 19203094) has the molecular formula C28H31BrN2O5 and a molecular weight of 555.47 g/mol. Its IUPAC name is N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
PubChem CID19203094
Molecular FormulaC28H31BrN2O5
Molecular Weight555.47 g/mol
Exact Mass554.14
IUPAC NameN-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C28H31BrN2O5/c1-5-34-25-16-23(31-28(33)19-10-8-7-9-11-19)26(35-6-2)15-22(25)30-27(32)17-36-24-13-12-20(29)14-21(24)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNYNYRCQWJJBKLS-UHFFFAOYSA-N
XLogP6.64
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203093
N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203095
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189087
2-(4-bromo-2-propan-2-ylphenoxy)-N-(2-fluorophenyl)acetamide
CID 17188911
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 17188944
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 17235130
N-(3-bromophenyl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 17252223
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 17188917
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-[2,5-diethoxy-4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 1051988

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide (CID 19203094) is N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1C(C)C.
What is the InChIKey of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
The InChIKey is NYNYRCQWJJBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O5/c1-5-34-25-16-23(31-28(33)19-10-8-7-9-11-19)26(35-6-2)15-22(25)30-27(32)17-36-24-13-12-20(29)14-21(24)18(3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide?
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide has a molecular weight of 555.47 g/mol, XLogP of 6.64, 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-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide is sourced from PubChem (CID 19203094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).