2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide

C29H34N2O2 — CID 3610006

IUPAC2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIInChI=1S/C29H34N2O2/c1-3-18(2)23-6-9-26-25(13-23)31-28(33-26)22-4-7-24(8-5-22)30-27(32)17-29-14-19-10-20(15-29)12-21(11-19)16-29/h4-9,13,18-21H,3,10-12,14-17H2,1-2H3,(H,30,32)
InChIKeyPSRRFRCMJVQEIR-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.55
Rot. Bonds6

About 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 3610006) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID3610006
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIInChI=1S/C29H34N2O2/c1-3-18(2)23-6-9-26-25(13-23)31-28(33-26)22-4-7-24(8-5-22)30-27(32)17-29-14-19-10-20(15-29)12-21(11-19)16-29/h4-9,13,18-21H,3,10-12,14-17H2,1-2H3,(H,30,32)
InChIKeyPSRRFRCMJVQEIR-UHFFFAOYSA-N
XLogP7.55
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3988502
2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3983902
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 28866087
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4634186
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40862933
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 28873728
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 27234223
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4632264

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 3610006) is 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nc2c1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is PSRRFRCMJVQEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-3-18(2)23-6-9-26-25(13-23)31-28(33-26)22-4-7-24(8-5-22)30-27(32)17-29-14-19-10-20(15-29)12-21(11-19)16-29/h4-9,13,18-21H,3,10-12,14-17H2,1-2H3,(H,30,32).
What are the key properties of 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 442.60 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 3610006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).