2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide

C26H37N3O2 — CID 3250438

IUPAC2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C26H37N3O2/c1-2-3-25(31)29-10-8-28(9-11-29)23-6-4-22(5-7-23)27-24(30)18-26-15-19-12-20(16-26)14-21(13-19)17-26/h4-7,19-21H,2-3,8-18H2,1H3,(H,27,30)
InChIKeyHDNOVIRGOMSZAU-UHFFFAOYSA-N
MW423.60 g/mol
LogP4.68
Rot. Bonds6

About 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide

2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3250438) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID3250438
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C26H37N3O2/c1-2-3-25(31)29-10-8-28(9-11-29)23-6-4-22(5-7-23)27-24(30)18-26-15-19-12-20(16-26)14-21(13-19)17-26/h4-7,19-21H,2-3,8-18H2,1H3,(H,27,30)
InChIKeyHDNOVIRGOMSZAU-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.68
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-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17335040
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
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 2984231
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-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
2-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamoylamino]propanoic acid
CID 4870411
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
CID 3578516
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide (CID 3250438) is 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is HDNOVIRGOMSZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-2-3-25(31)29-10-8-28(9-11-29)23-6-4-22(5-7-23)27-24(30)18-26-15-19-12-20(16-26)14-21(13-19)17-26/h4-7,19-21H,2-3,8-18H2,1H3,(H,27,30).
What are the key properties of 2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide?
2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 423.60 g/mol, XLogP of 4.68, 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-(4-butanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).