4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H29N3O3 — CID 11581516

IUPAC4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(N)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O3/c1-20(2,27-16-5-3-15(22)4-6-16)19(26)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)25/h3-6,12-14,17H,7-11,22H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyZQXKVJFNCYSFCH-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.22
Rot. Bonds5

About 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 11581516) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID11581516
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(N)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H29N3O3/c1-20(2,27-16-5-3-15(22)4-6-16)19(26)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)25/h3-6,12-14,17H,7-11,22H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyZQXKVJFNCYSFCH-UHFFFAOYSA-N
XLogP2.22
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 11581516) is 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(Oc1ccc(N)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is ZQXKVJFNCYSFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,27-16-5-3-15(22)4-6-16)19(26)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)25/h3-6,12-14,17H,7-11,22H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11581516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).