(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine

C22H27FN4 — CID 129229786

IUPAC(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCCCC1
InChIInChI=1S/C22H27FN4/c1-3-17-10-14-27(21(17)9-11-25-2)16-19-8-7-18(15-20(19)23)22(24)26-12-5-4-6-13-26/h3,7-11,14-15,24H,4-6,12-13,16H2,1-2H3/b17-3-,21-9+,24-22-,25-11+
InChIKeyKHGHYIBHSWYJAX-JLQHLCCLSA-N
MW366.48 g/mol
LogP2.77
Rot. Bonds4

About (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine

(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine (PubChem CID 129229786) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine.

Molecular Properties

Compound Name(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
PubChem CID129229786
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC Name(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCCCC1
InChIInChI=1S/C22H27FN4/c1-3-17-10-14-27(21(17)9-11-25-2)16-19-8-7-18(15-20(19)23)22(24)26-12-5-4-6-13-26/h3,7-11,14-15,24H,4-6,12-13,16H2,1-2H3/b17-3-,21-9+,24-22-,25-11+
InChIKeyKHGHYIBHSWYJAX-JLQHLCCLSA-N
XLogP2.77
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The IUPAC name of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine (CID 129229786) is (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine.
What is the SMILES notation for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The canonical SMILES for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine is [H]/N=C(/c1ccc(Cn2ccc(=C/C)/c2=C\C=N\C)c(F)c1)N1CCCCC1.
What is the InChIKey of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
The InChIKey is KHGHYIBHSWYJAX-JLQHLCCLSA-N. The full InChI is InChI=1S/C22H27FN4/c1-3-17-10-14-27(21(17)9-11-25-2)16-19-8-7-18(15-20(19)23)22(24)26-12-5-4-6-13-26/h3,7-11,14-15,24H,4-6,12-13,16H2,1-2H3/b17-3-,21-9+,24-22-,25-11+.
What are the key properties of (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine?
(2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine has a molecular weight of 366.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3Z)-3-ethylidene-1-[[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrrol-2-ylidene]-N-methylethanimine is sourced from PubChem (CID 129229786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).