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

C17H21ClN3O+ — CID 4126834

IUPAC4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine
SMILESC=C(NN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccco1
InChIInChI=1S/C17H20ClN3O/c1-14(17-3-2-12-22-17)19-21-10-8-20(9-11-21)13-15-4-6-16(18)7-5-15/h2-7,12,19H,1,8-11,13H2/p+1
InChIKeyATZSNGPBBZJUNL-UHFFFAOYSA-O
MW318.83 g/mol
LogP1.81
Rot. Bonds5

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

4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine (PubChem CID 4126834) has the molecular formula C17H21ClN3O+ and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine
PubChem CID4126834
Molecular FormulaC17H21ClN3O+
Molecular Weight318.83 g/mol
Exact Mass318.14
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine
SMILESC=C(NN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccco1
InChIInChI=1S/C17H20ClN3O/c1-14(17-3-2-12-22-17)19-21-10-8-20(9-11-21)13-15-4-6-16(18)7-5-15/h2-7,12,19H,1,8-11,13H2/p+1
InChIKeyATZSNGPBBZJUNL-UHFFFAOYSA-O
XLogP1.81
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-(1-naphthalen-2-ylethenyl)piperazin-4-ium-1-amine
CID 4746624
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
CID 2143736
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
4-[1-[[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]amino]ethenyl]phenol
CID 5098999
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
N-(3,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 4755786
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]furan-2-carboxamide
CID 108550086
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine (CID 4126834) is 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine is C=C(NN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccco1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine?
The InChIKey is ATZSNGPBBZJUNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O/c1-14(17-3-2-12-22-17)19-21-10-8-20(9-11-21)13-15-4-6-16(18)7-5-15/h2-7,12,19H,1,8-11,13H2/p+1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine?
4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine has a molecular weight of 318.83 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine is sourced from PubChem (CID 4126834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).