tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate

C18H23N3O3 — CID 141179906

IUPACtert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate
SMILESCN(C)c1ccc(N(C=O)c2cccn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-12-6-7-16(20)21(13-22)15-10-8-14(9-11-15)19(4)5/h6-13H,1-5H3
InChIKeyGRFZKEOBBQDRDO-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate

tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate (PubChem CID 141179906) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate
PubChem CID141179906
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate
SMILESCN(C)c1ccc(N(C=O)c2cccn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-12-6-7-16(20)21(13-22)15-10-8-14(9-11-15)19(4)5/h6-13H,1-5H3
InChIKeyGRFZKEOBBQDRDO-UHFFFAOYSA-N
XLogP3.63
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate (CID 141179906) is tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate is CN(C)c1ccc(N(C=O)c2cccn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate?
The InChIKey is GRFZKEOBBQDRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)24-17(23)20-12-6-7-16(20)21(13-22)15-10-8-14(9-11-15)19(4)5/h6-13H,1-5H3.
What are the key properties of tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate?
tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(dimethylamino)-N-formylanilino]pyrrole-1-carboxylate is sourced from PubChem (CID 141179906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).