N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H23NO3 — CID 43021168

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCCC2=CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H23NO3/c1-19(13-15-9-5-6-10-16(15)17(21)23-19)18(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22)
InChIKeyVQPBUPJOBVPUCV-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.16
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 43021168) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID43021168
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)NCCC2=CCCCC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H23NO3/c1-19(13-15-9-5-6-10-16(15)17(21)23-19)18(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22)
InChIKeyVQPBUPJOBVPUCV-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.16
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

(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 33237082
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 43021008
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 30945125
(1R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 892019
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 43021168) is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)NCCC2=CCCCC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is VQPBUPJOBVPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(13-15-9-5-6-10-16(15)17(21)23-19)18(22)20-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.16, 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-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 43021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).