4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid

C20H26N2O4 — CID 122188919

IUPAC4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid
SMILESNCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C20H26N2O4/c21-5-6-22-18(23)13-1-3-16(4-2-13)26-17-14-7-12-8-15(17)11-20(9-12,10-14)19(24)25/h1-4,12,14-15,17H,5-11,21H2,(H,22,23)(H,24,25)
InChIKeyJDFJNFZFMUBTOW-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.03
Rot. Bonds6

About 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid

4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188919) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid
PubChem CID122188919
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid
SMILESNCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C20H26N2O4/c21-5-6-22-18(23)13-1-3-16(4-2-13)26-17-14-7-12-8-15(17)11-20(9-12,10-14)19(24)25/h1-4,12,14-15,17H,5-11,21H2,(H,22,23)(H,24,25)
InChIKeyJDFJNFZFMUBTOW-UHFFFAOYSA-N
XLogP2.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid (CID 122188919) is 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid is NCCNC(=O)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid?
The InChIKey is JDFJNFZFMUBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c21-5-6-22-18(23)13-1-3-16(4-2-13)26-17-14-7-12-8-15(17)11-20(9-12,10-14)19(24)25/h1-4,12,14-15,17H,5-11,21H2,(H,22,23)(H,24,25).
What are the key properties of 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid?
4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).