5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide

C21H21ClN2O3 — CID 46433020

IUPAC5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2oc3ccc(Cl)cc3c2C)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-19(25)24-16-8-5-14(6-9-16)13(3)23-21(26)20-12(2)17-11-15(22)7-10-18(17)27-20/h5-11,13H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJTKRNFIVBAQZDQ-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.23
Rot. Bonds5

About 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide

5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 46433020) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide
PubChem CID46433020
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2oc3ccc(Cl)cc3c2C)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-19(25)24-16-8-5-14(6-9-16)13(3)23-21(26)20-12(2)17-11-15(22)7-10-18(17)27-20/h5-11,13H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJTKRNFIVBAQZDQ-UHFFFAOYSA-N
XLogP5.23
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
3,5-dichloro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46436900
(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964498
5-chloro-3-methyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 43071965
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7578111
N-[(1R)-1-(3-chlorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8700752
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
N-[4-[1-(4-chlorophenyl)ethylamino]phenyl]propanamide
CID 43720632
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
5-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7581232
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide (CID 46433020) is 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide is CCC(=O)Nc1ccc(C(C)NC(=O)c2oc3ccc(Cl)cc3c2C)cc1.
What is the InChIKey of 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is JTKRNFIVBAQZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-19(25)24-16-8-5-14(6-9-16)13(3)23-21(26)20-12(2)17-11-15(22)7-10-18(17)27-20/h5-11,13H,4H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide?
5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46433020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).