1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

C20H27ClN2+2 — CID 6988360

IUPAC1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESClc1cccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25ClN2/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2/p+2
InChIKeySOPFZSFWVNVFTB-UHFFFAOYSA-P
MW330.90 g/mol
LogP1.26
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (PubChem CID 6988360) has the molecular formula C20H27ClN2+2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
PubChem CID6988360
Molecular FormulaC20H27ClN2+2
Molecular Weight330.90 g/mol
Exact Mass330.19
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESClc1cccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25ClN2/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2/p+2
InChIKeySOPFZSFWVNVFTB-UHFFFAOYSA-P
XLogP1.26
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 4517289
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-cyclohexyl-4-(3-phenylpropyl)piperazine-1,4-diium
CID 4584207
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (CID 6988360) is 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is Clc1cccc(C[NH+]2CC[NH+](CCCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The InChIKey is SOPFZSFWVNVFTB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25ClN2/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16H,5,9,11-15,17H2/p+2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium has a molecular weight of 330.90 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is sourced from PubChem (CID 6988360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).