N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine

C16H19ClN3O+ — CID 2143736

IUPACN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
SMILESClc1ccc(C[NH+]2CCN(N=Cc3ccco3)CC2)cc1
InChIInChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRXWGSSPLWHKDPQ-UHFFFAOYSA-O
MW304.80 g/mol
LogP1.67
Rot. Bonds4

About N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine

N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine (PubChem CID 2143736) has the molecular formula C16H19ClN3O+ and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
PubChem CID2143736
Molecular FormulaC16H19ClN3O+
Molecular Weight304.80 g/mol
Exact Mass304.12
IUPAC NameN-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
SMILESClc1ccc(C[NH+]2CCN(N=Cc3ccco3)CC2)cc1
InChIInChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRXWGSSPLWHKDPQ-UHFFFAOYSA-O
XLogP1.67
TPSA33.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine
CID 6893886
1-(5-bromothiophen-2-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 3710833
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine
CID 4126834
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
CID 6896955
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
CID 7422706
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine?
The IUPAC name of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine (CID 2143736) is N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine is Clc1ccc(C[NH+]2CCN(N=Cc3ccco3)CC2)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine?
The InChIKey is RXWGSSPLWHKDPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine?
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine has a molecular weight of 304.80 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine is sourced from PubChem (CID 2143736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).