N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide

C18H19NO3 — CID 23903807

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H19NO3/c20-17(19-11-10-13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)18(21)22-16/h4-6,8-9,12H,1-3,7,10-11H2,(H,19,20)
InChIKeyBTXOYGXGDDBWKO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.41
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide (PubChem CID 23903807) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide
PubChem CID23903807
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H19NO3/c20-17(19-11-10-13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)18(21)22-16/h4-6,8-9,12H,1-3,7,10-11H2,(H,19,20)
InChIKeyBTXOYGXGDDBWKO-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.41
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

2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2431635
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dimethylbenzoate
CID 4121931
N-benzyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4875432
N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide (CID 23903807) is N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is BTXOYGXGDDBWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(19-11-10-13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)18(21)22-16/h4-6,8-9,12H,1-3,7,10-11H2,(H,19,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 3.41, 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]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 23903807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).