4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

C22H28Br2N2O4 — CID 66887144

IUPAC4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCOc1cc(Br)c(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br
InChIInChI=1S/C22H28Br2N2O4/c1-21(2,30-17-7-14(23)16(29-3)6-15(17)24)20(28)26-18-12-4-11-5-13(18)10-22(8-11,9-12)19(25)27/h6-7,11-13,18H,4-5,8-10H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyZXVDCHAABYCCFV-UHFFFAOYSA-N
MW544.28 g/mol
LogP4.17
Rot. Bonds6

About 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 66887144) has the molecular formula C22H28Br2N2O4 and a molecular weight of 544.28 g/mol. Its IUPAC name is 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID66887144
Molecular FormulaC22H28Br2N2O4
Molecular Weight544.28 g/mol
Exact Mass542.04
IUPAC Name4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCOc1cc(Br)c(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br
InChIInChI=1S/C22H28Br2N2O4/c1-21(2,30-17-7-14(23)16(29-3)6-15(17)24)20(28)26-18-12-4-11-5-13(18)10-22(8-11,9-12)19(25)27/h6-7,11-13,18H,4-5,8-10H2,1-3H3,(H2,25,27)(H,26,28)
InChIKeyZXVDCHAABYCCFV-UHFFFAOYSA-N
XLogP4.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 66887144) is 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is COc1cc(Br)c(OC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1Br.
What is the InChIKey of 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is ZXVDCHAABYCCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Br2N2O4/c1-21(2,30-17-7-14(23)16(29-3)6-15(17)24)20(28)26-18-12-4-11-5-13(18)10-22(8-11,9-12)19(25)27/h6-7,11-13,18H,4-5,8-10H2,1-3H3,(H2,25,27)(H,26,28).
What are the key properties of 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 544.28 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 66887144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).