2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide

C27H39N3O2 — CID 17335040

IUPAC2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H39N3O2/c1-26(2,3)25(32)30-10-8-29(9-11-30)23-6-4-22(5-7-23)28-24(31)18-27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3,(H,28,31)
InChIKeyWCEGWKBNLMCCFD-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.93
Rot. Bonds4

About 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide

2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17335040) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17335040
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H39N3O2/c1-26(2,3)25(32)30-10-8-29(9-11-30)23-6-4-22(5-7-23)28-24(31)18-27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3,(H,28,31)
InChIKeyWCEGWKBNLMCCFD-UHFFFAOYSA-N
XLogP4.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 3250438
2-(1-adamantyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 3158011
2-(1-adamantyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]acetamide;hydrochloride
CID 2959958
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 17116254
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4273361
1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 7494662
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7970991
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(1-adamantyl)acetamide
CID 17177126

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide (CID 17335040) is 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is WCEGWKBNLMCCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-26(2,3)25(32)30-10-8-29(9-11-30)23-6-4-22(5-7-23)28-24(31)18-27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3,(H,28,31).
What are the key properties of 2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide?
2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 437.63 g/mol, XLogP of 4.93, 4 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-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17335040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).