N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide

C23H32N2O2 — CID 9397326

IUPACN-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESCCc1cccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H32N2O2/c1-2-16-5-3-6-20(12-16)25-21(26)7-4-8-24-22(27)23-13-17-9-18(14-23)11-19(10-17)15-23/h3,5-6,12,17-19H,2,4,7-11,13-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyVAGGHJSJBGHBPR-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.30
Rot. Bonds7

About N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide

N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 9397326) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
PubChem CID9397326
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC NameN-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESCCc1cccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H32N2O2/c1-2-16-5-3-6-20(12-16)25-21(26)7-4-8-24-22(27)23-13-17-9-18(14-23)11-19(10-17)15-23/h3,5-6,12,17-19H,2,4,7-11,13-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyVAGGHJSJBGHBPR-UHFFFAOYSA-N
XLogP4.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
N-[4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutyl]adamantane-1-carboxamide
CID 9020837
N-[3-oxo-3-(3-sulfamoylanilino)propyl]adamantane-1-carboxamide
CID 8574726
N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9404952
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108924095
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398365
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
N-(3-ethylphenyl)decanamide
CID 4053743

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide (CID 9397326) is N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide is CCc1cccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is VAGGHJSJBGHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-2-16-5-3-6-20(12-16)25-21(26)7-4-8-24-22(27)23-13-17-9-18(14-23)11-19(10-17)15-23/h3,5-6,12,17-19H,2,4,7-11,13-15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide?
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 368.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 9397326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).