N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

C28H39N3O3 — CID 46272171

IUPACN-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCC1CN(C(=O)N2CCC(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc2O1
InChIInChI=1S/C28H39N3O3/c1-18-17-31(24-5-3-4-6-25(24)34-18)27(33)30-9-7-23(8-10-30)26(32)29-19(2)28-14-20-11-21(15-28)13-22(12-20)16-28/h3-6,18-23H,7-17H2,1-2H3,(H,29,32)
InChIKeyWJFGTXGTBBBKQH-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.83
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 46272171) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
PubChem CID46272171
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCC1CN(C(=O)N2CCC(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc2O1
InChIInChI=1S/C28H39N3O3/c1-18-17-31(24-5-3-4-6-25(24)34-18)27(33)30-9-7-23(8-10-30)26(32)29-19(2)28-14-20-11-21(15-28)13-22(12-20)16-28/h3-6,18-23H,7-17H2,1-2H3,(H,29,32)
InChIKeyWJFGTXGTBBBKQH-UHFFFAOYSA-N
XLogP4.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.83
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
[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 22521172
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
CID 92682446
N-[(1R)-1-(1-adamantyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26523138
1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198
N-[1-(1-adamantyl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 51113136
N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521205
N-[1-(1-adamantyl)ethyl]-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 46560202
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678797
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 38299370

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (CID 46272171) is N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is CC1CN(C(=O)N2CCC(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc2O1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is WJFGTXGTBBBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-18-17-31(24-5-3-4-6-25(24)34-18)27(33)30-9-7-23(8-10-30)26(32)29-19(2)28-14-20-11-21(15-28)13-22(12-20)16-28/h3-6,18-23H,7-17H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 4.83, 3 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]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 46272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).