(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine

C23H25ClN3+ — CID 7422706

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
SMILESC/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H24ClN3/c1-18(21-9-8-20-4-2-3-5-22(20)16-21)25-27-14-12-26(13-15-27)17-19-6-10-23(24)11-7-19/h2-11,16H,12-15,17H2,1H3/p+1/b25-18+
InChIKeySPHNQPCBXMOEGX-XIEYBQDHSA-O
MW378.93 g/mol
LogP3.62
Rot. Bonds4

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine (PubChem CID 7422706) has the molecular formula C23H25ClN3+ and a molecular weight of 378.93 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
PubChem CID7422706
Molecular FormulaC23H25ClN3+
Molecular Weight378.93 g/mol
Exact Mass378.17
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
SMILESC/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H24ClN3/c1-18(21-9-8-20-4-2-3-5-22(20)16-21)25-27-14-12-26(13-15-27)17-19-6-10-23(24)11-7-19/h2-11,16H,12-15,17H2,1H3/p+1/b25-18+
InChIKeySPHNQPCBXMOEGX-XIEYBQDHSA-O
XLogP3.62
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-naphthalen-2-ylethanimine
CID 6082743
(Z)-1-(2,4-dichlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanimine
CID 7745954
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
CID 6960710
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 6973039
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 7784228
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(E)-1-naphthalen-2-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanimine
CID 7430293
4-benzyl-N-(1-naphthalen-2-ylethenyl)piperazin-4-ium-1-amine
CID 4746624
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
CID 2143736
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2228964

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine (CID 7422706) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine is C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine?
The InChIKey is SPHNQPCBXMOEGX-XIEYBQDHSA-O. The full InChI is InChI=1S/C23H24ClN3/c1-18(21-9-8-20-4-2-3-5-22(20)16-21)25-27-14-12-26(13-15-27)17-19-6-10-23(24)11-7-19/h2-11,16H,12-15,17H2,1H3/p+1/b25-18+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine has a molecular weight of 378.93 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine is sourced from PubChem (CID 7422706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).