5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide

C17H22ClNO2 — CID 16561047

IUPAC5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)CCC(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C17H22ClNO2/c1-10(2)5-6-11(3)19-17(20)16-12(4)14-9-13(18)7-8-15(14)21-16/h7-11H,5-6H2,1-4H3,(H,19,20)
InChIKeyZPVACMLMEFEFJS-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.95
Rot. Bonds5

About 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide

5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide (PubChem CID 16561047) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
PubChem CID16561047
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)CCC(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C17H22ClNO2/c1-10(2)5-6-11(3)19-17(20)16-12(4)14-9-13(18)7-8-15(14)21-16/h7-11H,5-6H2,1-4H3,(H,19,20)
InChIKeyZPVACMLMEFEFJS-UHFFFAOYSA-N
XLogP4.95
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964498
1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
CID 9090383
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
5-chloro-3-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]-1-benzofuran-2-carboxamide
CID 46433020
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
5-chloro-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-benzofuran-2-carboxamide
CID 110280522
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 62521908
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide (CID 16561047) is 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(C)CCC(C)C)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide?
The InChIKey is ZPVACMLMEFEFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-10(2)5-6-11(3)19-17(20)16-12(4)14-9-13(18)7-8-15(14)21-16/h7-11H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide?
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide has a molecular weight of 307.82 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).