N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C25H34N2O3 — CID 46271343

IUPACN-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)
InChIKeyRRBMJLMBKQNWRY-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.30
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 46271343) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID46271343
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)
InChIKeyRRBMJLMBKQNWRY-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nbump
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 46271343) is N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is RRBMJLMBKQNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 410.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 46271343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).