(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C16H22Cl3N3O2 — CID 120996486

IUPAC(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1cc(Cl)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C16H21Cl2N3O2.ClH/c1-23-15-9-14(18)13(17)8-12(15)16(22)21-5-2-11(10-21)20-6-3-19-4-7-20;/h8-9,11,19H,2-7,10H2,1H3;1H
InChIKeyDPDSJSCVJKJHMS-UHFFFAOYSA-N
MW394.73 g/mol
LogP2.54
Rot. Bonds3

About (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996486) has the molecular formula C16H22Cl3N3O2 and a molecular weight of 394.73 g/mol. Its IUPAC name is (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996486
Molecular FormulaC16H22Cl3N3O2
Molecular Weight394.73 g/mol
Exact Mass393.08
IUPAC Name(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1cc(Cl)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C16H21Cl2N3O2.ClH/c1-23-15-9-14(18)13(17)8-12(15)16(22)21-5-2-11(10-21)20-6-3-19-4-7-20;/h8-9,11,19H,2-7,10H2,1H3;1H
InChIKeyDPDSJSCVJKJHMS-UHFFFAOYSA-N
XLogP2.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996324
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
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(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089
(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996493
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996486) is (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is COc1cc(Cl)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is DPDSJSCVJKJHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2.ClH/c1-23-15-9-14(18)13(17)8-12(15)16(22)21-5-2-11(10-21)20-6-3-19-4-7-20;/h8-9,11,19H,2-7,10H2,1H3;1H.
What are the key properties of (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 394.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).