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

C20H28N2O2 — CID 82261747

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCC1(C)CNc2cc(C(=O)CNCCC3=CCCCC3)ccc2O1
InChIInChI=1S/C20H28N2O2/c1-20(2)14-22-17-12-16(8-9-19(17)24-20)18(23)13-21-11-10-15-6-4-3-5-7-15/h6,8-9,12,21-22H,3-5,7,10-11,13-14H2,1-2H3
InChIKeyOQGHZHAJNVGJBT-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.93
Rot. Bonds6

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

2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone (PubChem CID 82261747) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
PubChem CID82261747
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCC1(C)CNc2cc(C(=O)CNCCC3=CCCCC3)ccc2O1
InChIInChI=1S/C20H28N2O2/c1-20(2)14-22-17-12-16(8-9-19(17)24-20)18(23)13-21-11-10-15-6-4-3-5-7-15/h6,8-9,12,21-22H,3-5,7,10-11,13-14H2,1-2H3
InChIKeyOQGHZHAJNVGJBT-UHFFFAOYSA-N
XLogP3.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.93
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-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261215
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(hexylamino)ethanone
CID 82261734
2-(cyclohexen-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 63420843
2-(cyclopenten-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 106169576
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
CID 82261755
2-[2-(cyclohexen-1-yl)ethylamino]-N-ethyl-N-methylacetamide
CID 62324148
2-(cyclohexen-1-yl)-N-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]ethanamine
CID 82261489
2-(cyclohexen-1-yl)-N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]ethanamine
CID 82261539
2-[2-(cyclopenten-1-yl)ethylamino]-N-methylacetamide
CID 106173871
2-(2-hydroxyethylamino)-1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261643
2-[2-(cyclohexen-1-yl)ethylamino]-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
CID 54815513
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-N-methylbenzamide
CID 103845360

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone (CID 82261747) is 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone is CC1(C)CNc2cc(C(=O)CNCCC3=CCCCC3)ccc2O1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is OQGHZHAJNVGJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20(2)14-22-17-12-16(8-9-19(17)24-20)18(23)13-21-11-10-15-6-4-3-5-7-15/h6,8-9,12,21-22H,3-5,7,10-11,13-14H2,1-2H3.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone?
2-[2-(cyclohexen-1-yl)ethylamino]-1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 3.93, 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-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 82261747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).