(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

C13H16Cl2N2O3 — CID 119580497

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1.Cl
InChIInChI=1S/C13H15ClN2O3.ClH/c1-8-6-16(3-2-15-8)13(17)9-4-10(14)12-11(5-9)18-7-19-12;/h4-5,8,15H,2-3,6-7H2,1H3;1H
InChIKeyRXNRGYPJVNOJPR-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.92
Rot. Bonds1

About (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119580497) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119580497
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1.Cl
InChIInChI=1S/C13H15ClN2O3.ClH/c1-8-6-16(3-2-15-8)13(17)9-4-10(14)12-11(5-9)18-7-19-12;/h4-5,8,15H,2-3,6-7H2,1H3;1H
InChIKeyRXNRGYPJVNOJPR-UHFFFAOYSA-N
XLogP1.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995174
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093358
(7-chloro-1,3-benzodioxol-5-yl)-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 97093361
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580584
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119580497) is (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1.Cl.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is RXNRGYPJVNOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3.ClH/c1-8-6-16(3-2-15-8)13(17)9-4-10(14)12-11(5-9)18-7-19-12;/h4-5,8,15H,2-3,6-7H2,1H3;1H.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 319.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119580497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).