(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine

C17H21ClN4 — CID 5343521

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine
SMILESCn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN4/c1-20-8-2-3-17(20)13-19-22-11-9-21(10-12-22)14-15-4-6-16(18)7-5-15/h2-8,13H,9-12,14H2,1H3/b19-13+
InChIKeyQKBVQLQYPZQKGR-CPNJWEJPSA-N
MW316.84 g/mol
LogP2.83
Rot. Bonds4

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine (PubChem CID 5343521) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine
PubChem CID5343521
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine
SMILESCn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN4/c1-20-8-2-3-17(20)13-19-22-11-9-21(10-12-22)14-15-4-6-16(18)7-5-15/h2-8,13H,9-12,14H2,1H3/b19-13+
InChIKeyQKBVQLQYPZQKGR-CPNJWEJPSA-N
XLogP2.83
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine (CID 5343521) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine is Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine?
The InChIKey is QKBVQLQYPZQKGR-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H21ClN4/c1-20-8-2-3-17(20)13-19-22-11-9-21(10-12-22)14-15-4-6-16(18)7-5-15/h2-8,13H,9-12,14H2,1H3/b19-13+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine has a molecular weight of 316.84 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(1-methylpyrrol-2-yl)methanimine is sourced from PubChem (CID 5343521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).