2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide

C20H23BrN2O4 — CID 108539137

IUPAC2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(24)22-11-12-23-20(25)15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJABSYDYXYUEQBB-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.95
Rot. Bonds9

About 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide

2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide (PubChem CID 108539137) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
PubChem CID108539137
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide
SMILESCOc1ccc(CCC(=O)NCCNC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C20H23BrN2O4/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(24)22-11-12-23-20(25)15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJABSYDYXYUEQBB-UHFFFAOYSA-N
XLogP2.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-hydroxybenzamide
CID 108540073
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N-[2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]ethyl]-2-fluorobenzamide
CID 55974953
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540155
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-bromo-N-[2-(butanoylamino)ethyl]benzamide
CID 108571199
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 8528959
N-[1-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 42999118
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide (CID 108539137) is 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide is COc1ccc(CCC(=O)NCCNC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide?
The InChIKey is JABSYDYXYUEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(24)22-11-12-23-20(25)15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide?
2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide has a molecular weight of 435.32 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]benzamide is sourced from PubChem (CID 108539137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).