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

C16H21Cl2N3O3 — CID 120995174

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H20ClN3O3.ClH/c17-13-7-11(8-14-15(13)23-10-22-14)16(21)20-4-1-12(9-20)19-5-2-18-3-6-19;/h7-8,12,18H,1-6,9-10H2;1H
InChIKeyXUTKDCILPSGQKA-UHFFFAOYSA-N
MW374.27 g/mol
LogP1.61
Rot. Bonds2

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

(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995174) has the molecular formula C16H21Cl2N3O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995174
Molecular FormulaC16H21Cl2N3O3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H20ClN3O3.ClH/c17-13-7-11(8-14-15(13)23-10-22-14)16(21)20-4-1-12(9-20)19-5-2-18-3-6-19;/h7-8,12,18H,1-6,9-10H2;1H
InChIKeyXUTKDCILPSGQKA-UHFFFAOYSA-N
XLogP1.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
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
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995174) is (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is XUTKDCILPSGQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3.ClH/c17-13-7-11(8-14-15(13)23-10-22-14)16(21)20-4-1-12(9-20)19-5-2-18-3-6-19;/h7-8,12,18H,1-6,9-10H2;1H.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 374.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).