ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate

C14H16N4O2 — CID 137292164

IUPACethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N)C(Nc2ccc(C)cc2)=C1C(=O)OCC
InChIInChI=1S/C14H16N4O2/c1-3-20-14(19)10-11(13(16)18-12(10)15)17-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,15,16,17,18)
InChIKeyNOLJECXFRCPHJK-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.57
Rot. Bonds4

About ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate

ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate (PubChem CID 137292164) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate
PubChem CID137292164
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N)C(Nc2ccc(C)cc2)=C1C(=O)OCC
InChIInChI=1S/C14H16N4O2/c1-3-20-14(19)10-11(13(16)18-12(10)15)17-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,15,16,17,18)
InChIKeyNOLJECXFRCPHJK-UHFFFAOYSA-N
XLogP1.57
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate (CID 137292164) is ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate is [H]/N=C1\N=C(N)C(Nc2ccc(C)cc2)=C1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate?
The InChIKey is NOLJECXFRCPHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-20-14(19)10-11(13(16)18-12(10)15)17-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H4,15,16,17,18).
What are the key properties of ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate?
ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-imino-4-(4-methylanilino)pyrrole-3-carboxylate is sourced from PubChem (CID 137292164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).