methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate

C20H26N2O3 — CID 44582487

IUPACmethyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c1-25-18(23)9-13-2-4-17(5-3-13)21-19(24)22-20-10-14-6-15(11-20)8-16(7-14)12-20/h2-5,14-16H,6-12H2,1H3,(H2,21,22,24)
InChIKeyDISALTIQNVOUAR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate

methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate (PubChem CID 44582487) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate
PubChem CID44582487
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c1-25-18(23)9-13-2-4-17(5-3-13)21-19(24)22-20-10-14-6-15(11-20)8-16(7-14)12-20/h2-5,14-16H,6-12H2,1H3,(H2,21,22,24)
InChIKeyDISALTIQNVOUAR-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate (CID 44582487) is methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate?
The InChIKey is DISALTIQNVOUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-18(23)9-13-2-4-17(5-3-13)21-19(24)22-20-10-14-6-15(11-20)8-16(7-14)12-20/h2-5,14-16H,6-12H2,1H3,(H2,21,22,24).
What are the key properties of methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate?
methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate has a molecular weight of 342.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-adamantylcarbamoylamino)phenyl]acetate is sourced from PubChem (CID 44582487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).