4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid

C26H37NO4 — CID 21099698

IUPAC4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C26H37NO4/c1-4-5-6-11-31-21-9-7-20(8-10-21)25(2,3)23(28)27-22-18-12-17-13-19(22)16-26(14-17,15-18)24(29)30/h7-10,17-19,22H,4-6,11-16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyRKHRFAMMSUNBGY-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.93
Rot. Bonds9

About 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099698) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID21099698
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C26H37NO4/c1-4-5-6-11-31-21-9-7-20(8-10-21)25(2,3)23(28)27-22-18-12-17-13-19(22)16-26(14-17,15-18)24(29)30/h7-10,17-19,22H,4-6,11-16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyRKHRFAMMSUNBGY-UHFFFAOYSA-N
XLogP4.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.93
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

4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301
4-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
CID 21099738
methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
CID 141283189
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid
CID 67591658
N-[1-(1-adamantyl)ethyl]-4-(4-tert-butylphenoxy)butanamide
CID 4280324
(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
CID 11537663
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
4-butoxy-N-cyclobutylbenzamide
CID 71449411
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid (CID 21099698) is 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid is CCCCCOc1ccc(C(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is RKHRFAMMSUNBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-4-5-6-11-31-21-9-7-20(8-10-21)25(2,3)23(28)27-22-18-12-17-13-19(22)16-26(14-17,15-18)24(29)30/h7-10,17-19,22H,4-6,11-16H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 427.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).