4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

C22H29BrN2O4 — CID 66887647

IUPAC4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCOc1ccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br
InChIInChI=1S/C22H29BrN2O4/c1-21(2,29-15-4-5-17(28-3)16(23)8-15)20(27)25-18-13-6-12-7-14(18)11-22(9-12,10-13)19(24)26/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyKMHQZCXEUKQVFR-UHFFFAOYSA-N
MW465.39 g/mol
LogP3.41
Rot. Bonds6

About 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 66887647) has the molecular formula C22H29BrN2O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID66887647
Molecular FormulaC22H29BrN2O4
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCOc1ccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br
InChIInChI=1S/C22H29BrN2O4/c1-21(2,29-15-4-5-17(28-3)16(23)8-15)20(27)25-18-13-6-12-7-14(18)11-22(9-12,10-13)19(24)26/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H2,24,26)(H,25,27)
InChIKeyKMHQZCXEUKQVFR-UHFFFAOYSA-N
XLogP3.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 66887647) is 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is COc1ccc(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br.
What is the InChIKey of 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is KMHQZCXEUKQVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4/c1-21(2,29-15-4-5-17(28-3)16(23)8-15)20(27)25-18-13-6-12-7-14(18)11-22(9-12,10-13)19(24)26/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H2,24,26)(H,25,27).
What are the key properties of 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 66887647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).