1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride

C18H18Cl2N2O3 — CID 120739017

IUPAC1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCO2)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3.ClH/c19-14-4-2-1-3-13(14)15-10-20-7-8-21(15)18(22)12-5-6-16-17(9-12)24-11-23-16;/h1-6,9,15,20H,7-8,10-11H2;1H
InChIKeyCOECDWGSRBOMIP-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.28
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride

1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120739017) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120739017
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCO2)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3.ClH/c19-14-4-2-1-3-13(14)15-10-20-7-8-21(15)18(22)12-5-6-16-17(9-12)24-11-23-16;/h1-6,9,15,20H,7-8,10-11H2;1H
InChIKeyCOECDWGSRBOMIP-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chlorophenyl)piperazin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;dihydrochloride
CID 120738567
4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-N,N-diethylbenzamide
CID 120738630
[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 120738645
1-(1,3-benzodioxol-5-ylsulfonyl)-2-(2-chlorophenyl)piperazine;hydrochloride
CID 120765302
[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 120803568
(2S,5R)-5-[2-(2-chlorophenyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 136589492
N-[[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]acetamide;hydrochloride
CID 120739195
[2-(2-chlorophenyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120738665
[2-(2-chlorophenyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 120739682
[2-(2-chlorophenyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 120738738
[2-(2-chlorophenyl)piperazin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 120738675
1-[5-[2-(2-chlorophenyl)piperazine-1-carbonyl]thiophen-3-yl]ethanone;hydrochloride
CID 120739301

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride (CID 120739017) is 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc2c(c1)OCO2)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is COECDWGSRBOMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3.ClH/c19-14-4-2-1-3-13(14)15-10-20-7-8-21(15)18(22)12-5-6-16-17(9-12)24-11-23-16;/h1-6,9,15,20H,7-8,10-11H2;1H.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride?
1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 381.26 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120739017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).