(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride

C18H21ClN2O — CID 18530111

IUPAC(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C18H20N2O.ClH/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;/h1-10H,11-15H2;1H
InChIKeyDAGDWNIEAOMSHM-UHFFFAOYSA-N
MW316.83 g/mol
LogP-1.77
Rot. Bonds3

About (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride

(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride (PubChem CID 18530111) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
PubChem CID18530111
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C18H20N2O.ClH/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;/h1-10H,11-15H2;1H
InChIKeyDAGDWNIEAOMSHM-UHFFFAOYSA-N
XLogP-1.77
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]acetamide
CID 8597268
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 4133383
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride (CID 18530111) is (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride is O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1.[Cl-].
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride?
The InChIKey is DAGDWNIEAOMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;/h1-10H,11-15H2;1H.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride?
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride has a molecular weight of 316.83 g/mol, XLogP of -1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride is sourced from PubChem (CID 18530111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).