4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide

C26H27BrN2O4 — CID 23800683

IUPAC4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C26H27BrN2O4/c1-3-32-23-17-22(29-26(31)19-11-13-20(27)14-12-19)24(33-4-2)16-21(23)28-25(30)15-10-18-8-6-5-7-9-18/h5-9,11-14,16-17H,3-4,10,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXZIMIBZWSCPKRB-UHFFFAOYSA-N
MW511.42 g/mol
LogP6.07
Rot. Bonds10

About 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide

4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide (PubChem CID 23800683) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
PubChem CID23800683
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Name4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C26H27BrN2O4/c1-3-32-23-17-22(29-26(31)19-11-13-20(27)14-12-19)24(33-4-2)16-21(23)28-25(30)15-10-18-8-6-5-7-9-18/h5-9,11-14,16-17H,3-4,10,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXZIMIBZWSCPKRB-UHFFFAOYSA-N
XLogP6.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(4-tert-butylphenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 19221311
N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]furan-2-carboxamide
CID 1441351
N-[2,5-diethoxy-4-(3-thiophen-3-ylpropanoylamino)phenyl]benzamide
CID 18282158
N-(2-ethoxyphenyl)-4-(3-phenylpropanoylamino)benzamide
CID 1237348
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203093
N-[4-[3-(2,5-difluorophenyl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 52734652
N-[2,5-diethoxy-4-[3-(4-ethylphenoxy)propanoylamino]phenyl]benzamide
CID 108795827
N-[4-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203094
N-[4-(butanoylamino)-2,5-diethoxyphenyl]-4-tert-butylbenzamide
CID 1428135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide (CID 23800683) is 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide is CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)CCc1ccccc1.
What is the InChIKey of 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide?
The InChIKey is XZIMIBZWSCPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-3-32-23-17-22(29-26(31)19-11-13-20(27)14-12-19)24(33-4-2)16-21(23)28-25(30)15-10-18-8-6-5-7-9-18/h5-9,11-14,16-17H,3-4,10,15H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide?
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide has a molecular weight of 511.42 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide is sourced from PubChem (CID 23800683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).