[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride

C21H26Cl2N2O3 — CID 120802735

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride
SMILESCOCCCOc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C21H25ClN2O3.ClH/c1-26-12-3-13-27-19-8-6-16(7-9-19)21(25)24-11-10-23-15-20(24)17-4-2-5-18(22)14-17;/h2,4-9,14,20,23H,3,10-13,15H2,1H3;1H
InChIKeyNXQZJAGTOJJTOS-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.96
Rot. Bonds7

About [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride

[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride (PubChem CID 120802735) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride
PubChem CID120802735
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride
SMILESCOCCCOc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C21H25ClN2O3.ClH/c1-26-12-3-13-27-19-8-6-16(7-9-19)21(25)24-11-10-23-15-20(24)17-4-2-5-18(22)14-17;/h2,4-9,14,20,23H,3,10-13,15H2,1H3;1H
InChIKeyNXQZJAGTOJJTOS-UHFFFAOYSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
[2-(3-chlorophenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 120802367
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)ethanone
CID 120803535
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone
CID 166298561
3-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 120803238
[2-(3-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120736705
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 120801978
[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 120803568

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride (CID 120802735) is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride is COCCCOc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
The InChIKey is NXQZJAGTOJJTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3.ClH/c1-26-12-3-13-27-19-8-6-16(7-9-19)21(25)24-11-10-23-15-20(24)17-4-2-5-18(22)14-17;/h2,4-9,14,20,23H,3,10-13,15H2,1H3;1H.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride?
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride has a molecular weight of 425.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120802735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).