(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

C18H23ClN4 — CID 6904806

IUPAC(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4/c1-14-12-16(13-20-22-10-8-21(3)9-11-22)15(2)23(14)18-6-4-17(19)5-7-18/h4-7,12-13H,8-11H2,1-3H3/b20-13+
InChIKeyFSKOZAKNLVZSJY-DEDYPNTBSA-N
MW330.86 g/mol
LogP3.33
Rot. Bonds3

About (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 6904806) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID6904806
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4/c1-14-12-16(13-20-22-10-8-21(3)9-11-22)15(2)23(14)18-6-4-17(19)5-7-18/h4-7,12-13H,8-11H2,1-3H3/b20-13+
InChIKeyFSKOZAKNLVZSJY-DEDYPNTBSA-N
XLogP3.33
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (CID 6904806) is (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is FSKOZAKNLVZSJY-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-14-12-16(13-20-22-10-8-21(3)9-11-22)15(2)23(14)18-6-4-17(19)5-7-18/h4-7,12-13H,8-11H2,1-3H3/b20-13+.
What are the key properties of (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 330.86 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6904806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).