methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate

C27H25N3O2 — CID 135746767

IUPACmethyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-32-27(31)24-25(28-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)30-26(24)29-19-22-15-9-4-10-16-22/h2-17,28H,18-19H2,1H3,(H,29,30)/b23-17-
InChIKeyAIYFILBCJGOXJT-QJOMJCCJSA-N
MW423.52 g/mol
LogP4.45
Rot. Bonds7

About methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate

methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate (PubChem CID 135746767) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate
PubChem CID135746767
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Namemethyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-32-27(31)24-25(28-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)30-26(24)29-19-22-15-9-4-10-16-22/h2-17,28H,18-19H2,1H3,(H,29,30)/b23-17-
InChIKeyAIYFILBCJGOXJT-QJOMJCCJSA-N
XLogP4.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate (CID 135746767) is methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate is COC(=O)C1=C(NCc2ccccc2)/C(=C/c2ccccc2)N/C1=N\Cc1ccccc1.
What is the InChIKey of methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate?
The InChIKey is AIYFILBCJGOXJT-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-32-27(31)24-25(28-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)30-26(24)29-19-22-15-9-4-10-16-22/h2-17,28H,18-19H2,1H3,(H,29,30)/b23-17-.
What are the key properties of methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate?
methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-4-(benzylamino)-5-benzylidene-2-benzyliminopyrrole-3-carboxylate is sourced from PubChem (CID 135746767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).