ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

C26H33N3O3 — CID 71457366

IUPACethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N3O3/c1-2-32-24(30)23-8-5-9-29(23)17-22-7-4-3-6-21(22)16-27-25(31)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-9,18-20H,2,10-17H2,1H3,(H2,27,28,31)
InChIKeyVAUKNUQXXYIBDR-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.48
Rot. Bonds7

About ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71457366) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71457366
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N3O3/c1-2-32-24(30)23-8-5-9-29(23)17-22-7-4-3-6-21(22)16-27-25(31)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-9,18-20H,2,10-17H2,1H3,(H2,27,28,31)
InChIKeyVAUKNUQXXYIBDR-UHFFFAOYSA-N
XLogP4.48
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 71457366) is ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is VAUKNUQXXYIBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-32-24(30)23-8-5-9-29(23)17-22-7-4-3-6-21(22)16-27-25(31)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-9,18-20H,2,10-17H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71457366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).