N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide

C26H36N2O3 — CID 92678797

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)N[C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)O2
InChIInChI=1S/C26H36N2O3/c1-16-4-5-23-22(8-16)28(15-17(2)31-23)25(30)7-6-24(29)27-18(3)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-5,8,17-21H,6-7,9-15H2,1-3H3,(H,27,29)/t17-,18+,19?,20?,21?,26?/m0/s1
InChIKeyQPXGRJHMCRZLNX-SQFLJQEISA-N
MW424.59 g/mol
LogP4.61
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide

N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (PubChem CID 92678797) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
PubChem CID92678797
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)N[C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)O2
InChIInChI=1S/C26H36N2O3/c1-16-4-5-23-22(8-16)28(15-17(2)31-23)25(30)7-6-24(29)27-18(3)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-5,8,17-21H,6-7,9-15H2,1-3H3,(H,27,29)/t17-,18+,19?,20?,21?,26?/m0/s1
InChIKeyQPXGRJHMCRZLNX-SQFLJQEISA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271343
N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678821
N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271339
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
CID 22512885
N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 46272171
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929244
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929243
N-[1-(1-adamantyl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 18108541

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (CID 92678797) is N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)N[C@H](C)C13CC4CC(CC(C4)C1)C3)C[C@H](C)O2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The InChIKey is QPXGRJHMCRZLNX-SQFLJQEISA-N. The full InChI is InChI=1S/C26H36N2O3/c1-16-4-5-23-22(8-16)28(15-17(2)31-23)25(30)7-6-24(29)27-18(3)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-5,8,17-21H,6-7,9-15H2,1-3H3,(H,27,29)/t17-,18+,19?,20?,21?,26?/m0/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide has a molecular weight of 424.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 92678797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).