4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C22H29NO5 — CID 174792015

IUPAC4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCOc1cccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)c1
InChIInChI=1S/C22H29NO5/c1-21(2,28-17-6-4-5-16(9-17)27-3)19(24)23-18-14-7-13-8-15(18)12-22(10-13,11-14)20(25)26/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyLWFMCZPJKQJCTE-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.25
Rot. Bonds6

About 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 174792015) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID174792015
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCOc1cccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)c1
InChIInChI=1S/C22H29NO5/c1-21(2,28-17-6-4-5-16(9-17)27-3)19(24)23-18-14-7-13-8-15(18)12-22(10-13,11-14)20(25)26/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyLWFMCZPJKQJCTE-UHFFFAOYSA-N
XLogP3.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11581516
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
CID 59684601
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
CID 87440752
4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887144
N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 11540130
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
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-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 174792015) is 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is COc1cccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)c1.
What is the InChIKey of 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is LWFMCZPJKQJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-21(2,28-17-6-4-5-16(9-17)27-3)19(24)23-18-14-7-13-8-15(18)12-22(10-13,11-14)20(25)26/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 174792015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).