(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride

C17H22ClN3O — CID 56642896

IUPAC(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride
SMILESCc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)o1.Cl
InChIInChI=1S/C17H21N3O.ClH/c1-15-7-8-17(21-15)13-18-20-11-9-19(10-12-20)14-16-5-3-2-4-6-16;/h2-8,13H,9-12,14H2,1H3;1H/b18-13+;
InChIKeySAFQKALFEHUANQ-PUBYZPQMSA-N
MW319.84 g/mol
LogP3.16
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride

(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride (PubChem CID 56642896) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride
PubChem CID56642896
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride
SMILESCc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)o1.Cl
InChIInChI=1S/C17H21N3O.ClH/c1-15-7-8-17(21-15)13-18-20-11-9-19(10-12-20)14-16-5-3-2-4-6-16;/h2-8,13H,9-12,14H2,1H3;1H/b18-13+;
InChIKeySAFQKALFEHUANQ-PUBYZPQMSA-N
XLogP3.16
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzylpiperazin-1-yl)-1-(4-methylphenyl)methanimine
CID 726928
N-(4-benzylpiperazin-1-yl)-1-pyridin-4-ylmethanimine;hydrochloride
CID 2868959
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
(Z)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(5-methylfuran-2-yl)methanimine
CID 5499805
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)methanimine
CID 7387954
N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(5-methylfuran-2-yl)methanimine
CID 1273007
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)methanimine
CID 5342676
4-[(4-benzylpiperazin-1-yl)iminomethyl]-N,N-diethylaniline
CID 1110798
1-(5-methylfuran-2-yl)-N-(4-methylpiperazin-1-yl)methanimine;phosphoric acid
CID 73242891
N-(4-benzylpiperazin-1-yl)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanimine
CID 2322272
N-(4-benzylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 869954
(E)-N-(4-benzylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)methanimine
CID 6887175

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride (CID 56642896) is (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride is Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)o1.Cl.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride?
The InChIKey is SAFQKALFEHUANQ-PUBYZPQMSA-N. The full InChI is InChI=1S/C17H21N3O.ClH/c1-15-7-8-17(21-15)13-18-20-11-9-19(10-12-20)14-16-5-3-2-4-6-16;/h2-8,13H,9-12,14H2,1H3;1H/b18-13+;.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride?
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride has a molecular weight of 319.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride is sourced from PubChem (CID 56642896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).