5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide

C21H22ClNO4 — CID 26587128

IUPAC5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2oc3ccc(Cl)cc3c2C)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-13-16-12-15(22)6-8-17(16)27-20(13)21(24)23(2)10-9-14-5-7-18(25-3)19(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyILFAWWJGHLOVCJ-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.73
Rot. Bonds6

About 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 26587128) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
PubChem CID26587128
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2oc3ccc(Cl)cc3c2C)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-13-16-12-15(22)6-8-17(16)27-20(13)21(24)23(2)10-9-14-5-7-18(25-3)19(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyILFAWWJGHLOVCJ-UHFFFAOYSA-N
XLogP4.73
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 86943414
5-chloro-N-(furan-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 18109842
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 8001354
N-benzyl-5-chloro-N-(2-methoxyethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 31236171
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7488484
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739063
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide (CID 26587128) is 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide is COc1ccc(CCN(C)C(=O)c2oc3ccc(Cl)cc3c2C)cc1OC.
What is the InChIKey of 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is ILFAWWJGHLOVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13-16-12-15(22)6-8-17(16)27-20(13)21(24)23(2)10-9-14-5-7-18(25-3)19(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 387.86 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26587128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).