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

C20H27NO3 — CID 19245313

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H27NO3/c1-13-17-15(22)11-20(2,3)12-16(17)24-18(13)19(23)21-10-9-14-7-5-4-6-8-14/h7H,4-6,8-12H2,1-3H3,(H,21,23)
InChIKeyVIQVLHVMIBLCHV-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.36
Rot. Bonds4

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

N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 19245313) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID19245313
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H27NO3/c1-13-17-15(22)11-20(2,3)12-16(17)24-18(13)19(23)21-10-9-14-7-5-4-6-8-14/h7H,4-6,8-12H2,1-3H3,(H,21,23)
InChIKeyVIQVLHVMIBLCHV-UHFFFAOYSA-N
XLogP4.36
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 71934137
6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 75417868
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
N-[2-(cyclohexen-1-yl)ethyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 27666383
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55951465
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55775998
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18286511
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 94452060
N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110849144
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 19245313) is N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VIQVLHVMIBLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-13-17-15(22)11-20(2,3)12-16(17)24-18(13)19(23)21-10-9-14-7-5-4-6-8-14/h7H,4-6,8-12H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19245313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).