N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C22H27NO5 — CID 51950723

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H27NO5/c1-12-19-16(24)10-22(3,4)11-18(19)28-20(12)21(25)23-13(2)15-9-14(26-5)7-8-17(15)27-6/h7-9,13H,10-11H2,1-6H3,(H,23,25)/t13-/m0/s1
InChIKeyAGZFIVGKEUHBCO-ZDUSSCGKSA-N
MW385.46 g/mol
LogP4.25
Rot. Bonds5

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51950723) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID51950723
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H27NO5/c1-12-19-16(24)10-22(3,4)11-18(19)28-20(12)21(25)23-13(2)15-9-14(26-5)7-8-17(15)27-6/h7-9,13H,10-11H2,1-6H3,(H,23,25)/t13-/m0/s1
InChIKeyAGZFIVGKEUHBCO-ZDUSSCGKSA-N
XLogP4.25
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55772960
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47837431
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 133160272
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
2,4-dimethoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 17467082
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodo-4-methylbenzamide
CID 133164699
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 51950723) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is AGZFIVGKEUHBCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27NO5/c1-12-19-16(24)10-22(3,4)11-18(19)28-20(12)21(25)23-13(2)15-9-14(26-5)7-8-17(15)27-6/h7-9,13H,10-11H2,1-6H3,(H,23,25)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51950723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).