[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

C24H30N2O5 — CID 42918585

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCC(NC(=O)COC(=O)CC1Oc2ccccc2NC1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N2O5/c1-14(24-10-15-6-16(11-24)8-17(7-15)12-24)25-21(27)13-30-22(28)9-20-23(29)26-18-4-2-3-5-19(18)31-20/h2-5,14-17,20H,6-13H2,1H3,(H,25,27)(H,26,29)
InChIKeyKUKIWOCKXJTXNE-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.04
Rot. Bonds6

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 42918585) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
PubChem CID42918585
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCC(NC(=O)COC(=O)CC1Oc2ccccc2NC1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N2O5/c1-14(24-10-15-6-16(11-24)8-17(7-15)12-24)25-21(27)13-30-22(28)9-20-23(29)26-18-4-2-3-5-19(18)31-20/h2-5,14-17,20H,6-13H2,1H3,(H,25,27)(H,26,29)
InChIKeyKUKIWOCKXJTXNE-UHFFFAOYSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8539060
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868014
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868077
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664572

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 42918585) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is CC(NC(=O)COC(=O)CC1Oc2ccccc2NC1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is KUKIWOCKXJTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-14(24-10-15-6-16(11-24)8-17(7-15)12-24)25-21(27)13-30-22(28)9-20-23(29)26-18-4-2-3-5-19(18)31-20/h2-5,14-17,20H,6-13H2,1H3,(H,25,27)(H,26,29).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 426.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 42918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).