N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide

C21H25BrN2O3 — CID 42926535

IUPACN-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide
SMILESCCOc1cc2c(cc1NC(C)C(=O)Nc1ccc(C)cc1Br)OC(C)C2
InChIInChI=1S/C21H25BrN2O3/c1-5-26-20-10-15-9-13(3)27-19(15)11-18(20)23-14(4)21(25)24-17-7-6-12(2)8-16(17)22/h6-8,10-11,13-14,23H,5,9H2,1-4H3,(H,24,25)
InChIKeyPSVMIFDKJVJPAK-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.92
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide

N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide (PubChem CID 42926535) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide
PubChem CID42926535
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide
SMILESCCOc1cc2c(cc1NC(C)C(=O)Nc1ccc(C)cc1Br)OC(C)C2
InChIInChI=1S/C21H25BrN2O3/c1-5-26-20-10-15-9-13(3)27-19(15)11-18(20)23-14(4)21(25)24-17-7-6-12(2)8-16(17)22/h6-8,10-11,13-14,23H,5,9H2,1-4H3,(H,24,25)
InChIKeyPSVMIFDKJVJPAK-UHFFFAOYSA-N
XLogP4.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25360069
(2S)-N-(2-chlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25342906
(2R)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25329420
(2S)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25329417
(2R)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 25376384
(2R)-N-(4-acetylphenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25360341
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
CID 25359808
(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25361084
(2R)-N-(2-chloro-5-nitrophenyl)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359887
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359885
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methyl-3-(methylamino)propanamide
CID 79203858
(2R)-2-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbutanamide
CID 79011910

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide (CID 42926535) is N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide is CCOc1cc2c(cc1NC(C)C(=O)Nc1ccc(C)cc1Br)OC(C)C2.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide?
The InChIKey is PSVMIFDKJVJPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-5-26-20-10-15-9-13(3)27-19(15)11-18(20)23-14(4)21(25)24-17-7-6-12(2)8-16(17)22/h6-8,10-11,13-14,23H,5,9H2,1-4H3,(H,24,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide?
N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide has a molecular weight of 433.35 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]propanamide is sourced from PubChem (CID 42926535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).