(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride

C25H25ClN2O3 — CID 44655404

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C25H24N2O3.ClH/c28-25(21-11-12-22-23(17-21)30-18-29-22)27-15-13-26(14-16-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-12,17,24H,13-16,18H2;1H
InChIKeyGHXHSUVLZJMTFK-UHFFFAOYSA-N
MW436.94 g/mol
LogP-0.45
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride

(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride (PubChem CID 44655404) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
PubChem CID44655404
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C25H24N2O3.ClH/c28-25(21-11-12-22-23(17-21)30-18-29-22)27-15-13-26(14-16-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-12,17,24H,13-16,18H2;1H
InChIKeyGHXHSUVLZJMTFK-UHFFFAOYSA-N
XLogP-0.45
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
CID 143935519
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride (CID 44655404) is (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride is O=C(c1ccc2c(c1)OCO2)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride?
The InChIKey is GHXHSUVLZJMTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3.ClH/c28-25(21-11-12-22-23(17-21)30-18-29-22)27-15-13-26(14-16-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-12,17,24H,13-16,18H2;1H.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride?
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride has a molecular weight of 436.94 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride is sourced from PubChem (CID 44655404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).