2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

C18H24N2O2 — CID 82261215

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESO=C(CNCCC1=CCCCC1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C18H24N2O2/c21-17(13-19-9-8-14-4-2-1-3-5-14)15-6-7-18-16(12-15)20-10-11-22-18/h4,6-7,12,19-20H,1-3,5,8-11,13H2
InChIKeyLMVKHJMUJROWKB-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone

2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (PubChem CID 82261215) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
PubChem CID82261215
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
SMILESO=C(CNCCC1=CCCCC1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C18H24N2O2/c21-17(13-19-9-8-14-4-2-1-3-5-14)15-6-7-18-16(12-15)20-10-11-22-18/h4,6-7,12,19-20H,1-3,5,8-11,13H2
InChIKeyLMVKHJMUJROWKB-UHFFFAOYSA-N
XLogP3.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]ethanamine
CID 82261489
2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82261747
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(furan-2-ylmethylamino)ethanone
CID 82261175
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethanone
CID 82261202
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone (CID 82261215) is 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is O=C(CNCCC1=CCCCC1)c1ccc2c(c1)NCCO2.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is LMVKHJMUJROWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-17(13-19-9-8-14-4-2-1-3-5-14)15-6-7-18-16(12-15)20-10-11-22-18/h4,6-7,12,19-20H,1-3,5,8-11,13H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone?
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 300.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 82261215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).