methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate

C14H16N4O3 — CID 79407152

IUPACmethyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(NC(N)=O)cc2)[nH]1
InChIInChI=1S/C14H16N4O3/c1-21-13(19)12-7-6-11(17-12)8-16-9-2-4-10(5-3-9)18-14(15)20/h2-7,16-17H,8H2,1H3,(H3,15,18,20)
InChIKeyJQLQEXWYFJMTFA-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.90
Rot. Bonds5

About methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79407152) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79407152
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(NC(N)=O)cc2)[nH]1
InChIInChI=1S/C14H16N4O3/c1-21-13(19)12-7-6-11(17-12)8-16-9-2-4-10(5-3-9)18-14(15)20/h2-7,16-17H,8H2,1H3,(H3,15,18,20)
InChIKeyJQLQEXWYFJMTFA-UHFFFAOYSA-N
XLogP1.90
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate (CID 79407152) is methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(NC(N)=O)cc2)[nH]1.
What is the InChIKey of methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JQLQEXWYFJMTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-13(19)12-7-6-11(17-12)8-16-9-2-4-10(5-3-9)18-14(15)20/h2-7,16-17H,8H2,1H3,(H3,15,18,20).
What are the key properties of methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79407152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).