(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride

C24H24Cl2N2O — CID 43834597

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C24H23ClN2O.ClH/c25-22-13-7-12-21(18-22)24(28)27-16-14-26(15-17-27)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-13,18,23H,14-17H2;1H
InChIKeyHWPHSAWRSIEAKL-UHFFFAOYSA-N
MW427.38 g/mol
LogP0.47
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride (PubChem CID 43834597) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
PubChem CID43834597
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C24H23ClN2O.ClH/c25-22-13-7-12-21(18-22)24(28)27-16-14-26(15-17-27)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-13,18,23H,14-17H2;1H
InChIKeyHWPHSAWRSIEAKL-UHFFFAOYSA-N
XLogP0.47
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
CID 9041223
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
CID 7040890
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride (CID 43834597) is (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride is O=C(c1cccc(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride?
The InChIKey is HWPHSAWRSIEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O.ClH/c25-22-13-7-12-21(18-22)24(28)27-16-14-26(15-17-27)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-13,18,23H,14-17H2;1H.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride?
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride has a molecular weight of 427.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride is sourced from PubChem (CID 43834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).