N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide

C21H25BrN2O4 — CID 55952088

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H25BrN2O4/c1-3-13-28-18-10-5-15(14-19(18)27-4-2)21(26)23-12-11-20(25)24-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMCMMOQXIVSLMGM-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.40
Rot. Bonds10

About N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide

N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide (PubChem CID 55952088) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide
PubChem CID55952088
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H25BrN2O4/c1-3-13-28-18-10-5-15(14-19(18)27-4-2)21(26)23-12-11-20(25)24-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMCMMOQXIVSLMGM-UHFFFAOYSA-N
XLogP4.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-3-ethoxy-4-propoxybenzamide
CID 119384376
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-4-propoxybenzamide
CID 26071019
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
N-(3-aminobutyl)-3-ethoxy-4-propoxybenzamide
CID 119498085
N-[4-(hydroxycarbamoyl)phenyl]-3,4-dipropoxybenzamide
CID 141154638
4-bromo-N-[2-(4-ethoxy-3-methoxyanilino)-2-oxoethyl]benzamide
CID 9102895
N-[3-(3,4-dipropoxyanilino)-3-oxopropyl]furan-2-carboxamide
CID 26878579
3-ethoxy-N-[2-(4-methoxyphenoxy)ethyl]-4-propoxybenzamide
CID 55416508
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
3-ethoxy-N-(4-nitrophenyl)-4-propoxybenzamide
CID 3276495
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide (CID 55952088) is N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cc1OCC.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide?
The InChIKey is MCMMOQXIVSLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-3-13-28-18-10-5-15(14-19(18)27-4-2)21(26)23-12-11-20(25)24-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide has a molecular weight of 449.35 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 55952088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).