(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H27ClN2O3 — CID 23646484

IUPAC(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27ClN2O3/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,7-11H2,1-2H3,(H2,23,25)(H,24,26)/t12?,13-,14?,17?,21?/m1/s1
InChIKeyDMVIIJMQXBNBLF-XEROQCLYSA-N
MW390.91 g/mol
LogP3.29
Rot. Bonds5

About (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 23646484) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID23646484
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27ClN2O3/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,7-11H2,1-2H3,(H2,23,25)(H,24,26)/t12?,13-,14?,17?,21?/m1/s1
InChIKeyDMVIIJMQXBNBLF-XEROQCLYSA-N
XLogP3.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 23646484) is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(N)=O)(C3)C2.
What is the InChIKey of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is DMVIIJMQXBNBLF-XEROQCLYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/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,7-11H2,1-2H3,(H2,23,25)(H,24,26)/t12?,13-,14?,17?,21?/m1/s1.
What are the key properties of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 390.91 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 23646484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).