4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C21H26ClNO4 — CID 11545617

IUPAC4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-15(22)4-6-16)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyQILGSQJABZWEBZ-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.89
Rot. Bonds5

About 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11545617) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11545617
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-15(22)4-6-16)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyQILGSQJABZWEBZ-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
CID 87391765
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
CID 66886917
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 11596574
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11581516
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
[(3S,5R)-4-[[2-(4-chloro-2-methylphenoxy)-2-methylpropanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 69033393
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
CID 21099698
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 11545617) is 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is QILGSQJABZWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-15(22)4-6-16)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 391.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11545617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).