N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

C25H34N2O3 — CID 108539714

IUPACN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O3/c1-17-2-4-21(5-3-17)22(28)6-7-23(29)26-8-9-27-24(30)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,18-20H,6-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyNTJPTHYVPIHHIS-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.80
Rot. Bonds9

About N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 108539714) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID108539714
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H34N2O3/c1-17-2-4-21(5-3-17)22(28)6-7-23(29)26-8-9-27-24(30)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,18-20H,6-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyNTJPTHYVPIHHIS-UHFFFAOYSA-N
XLogP3.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
N-(1-adamantylmethyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26866780
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295011
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108539787
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108540657
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755342
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 108539714) is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is NTJPTHYVPIHHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17-2-4-21(5-3-17)22(28)6-7-23(29)26-8-9-27-24(30)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,18-20H,6-16H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 410.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).