N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide

C21H36N2O2 — CID 134037248

IUPACN-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36N2O2/c1-20(2,3)19(25)23-7-4-5-18(24)22-8-6-21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,4-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySCBNQZRHZOXDKR-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.65
Rot. Bonds7

About N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide

N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide (PubChem CID 134037248) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
PubChem CID134037248
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC NameN-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36N2O2/c1-20(2,3)19(25)23-7-4-5-18(24)22-8-6-21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,4-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySCBNQZRHZOXDKR-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.65
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-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108539787
N-[2-(1-adamantyl)ethyl]-2-cyano-2-methylpropanamide
CID 47230622
N-[2-(1-adamantyl)ethyl]-2-(methylamino)acetamide
CID 119679471
N-(1-adamantylmethyl)-4-hydroxybutanamide
CID 79205151
N-[4-[(4-hydroxycyclohexyl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 43394652
1-[[4-(2,2-dimethylpropanoylamino)butanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 81369445
cis-(1S,3R)-3-[4-(2,2-dimethylpropanoylamino)butanoylamino]cyclopentane-1-carboxylic acid
CID 120676639
2,2-dimethyl-N-[4-[2-(2-methylprop-2-enoxy)ethylamino]-4-oxobutyl]propanamide
CID 115699624
1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700108
N-[2-(1-adamantyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26878730
ethane;N-(3-hydroxypropyl)-2,2-dimethylpropanamide
CID 144592534
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4,4-dimethylpentanamide
CID 155054535

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide (CID 134037248) is N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCC(=O)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
The InChIKey is SCBNQZRHZOXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-20(2,3)19(25)23-7-4-5-18(24)22-8-6-21-12-15-9-16(13-21)11-17(10-15)14-21/h15-17H,4-14H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide?
N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide has a molecular weight of 348.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-adamantyl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).