tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate

C19H29N3O2 — CID 178092260

IUPACtert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate
SMILESCC/C=C(/N=C(C)/N=C(\C)CC)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-8-11-16(21-15(4)20-14(3)9-2)17-12-10-13-22(17)18(23)24-19(5,6)7/h10-13H,8-9H2,1-7H3/b16-11+,20-14+,21-15+
InChIKeyQCVACZYUOJWPSP-JUXOBYMSSA-N
MW331.46 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate

tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate (PubChem CID 178092260) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate
PubChem CID178092260
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate
SMILESCC/C=C(/N=C(C)/N=C(\C)CC)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O2/c1-8-11-16(21-15(4)20-14(3)9-2)17-12-10-13-22(17)18(23)24-19(5,6)7/h10-13H,8-9H2,1-7H3/b16-11+,20-14+,21-15+
InChIKeyQCVACZYUOJWPSP-JUXOBYMSSA-N
XLogP5.31
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate (CID 178092260) is tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate is CC/C=C(/N=C(C)/N=C(\C)CC)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate?
The InChIKey is QCVACZYUOJWPSP-JUXOBYMSSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-8-11-16(21-15(4)20-14(3)9-2)17-12-10-13-22(17)18(23)24-19(5,6)7/h10-13H,8-9H2,1-7H3/b16-11+,20-14+,21-15+.
What are the key properties of tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate?
tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate is sourced from PubChem (CID 178092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).