(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

C18H19Cl2N3O4 — CID 120733816

IUPAC(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H18ClN3O4.ClH/c1-26-17-5-3-2-4-15(17)16-11-20-6-7-21(16)18(23)12-8-13(19)10-14(9-12)22(24)25;/h2-5,8-10,16,20H,6-7,11H2,1H3;1H
InChIKeyGRYROAMJANQTKA-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.47
Rot. Bonds4

About (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120733816) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120733816
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC Name(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C18H18ClN3O4.ClH/c1-26-17-5-3-2-4-15(17)16-11-20-6-7-21(16)18(23)12-8-13(19)10-14(9-12)22(24)25;/h2-5,8-10,16,20H,6-7,11H2,1H3;1H
InChIKeyGRYROAMJANQTKA-UHFFFAOYSA-N
XLogP3.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735241
(3-fluoro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735242
(4-chloro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733046
[2-(2-methoxyphenyl)piperazin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 120733240
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120733983
(5-fluoro-2-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120735047
[2-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 120734776
(1,3-dimethyl-4-nitropyrazol-5-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120734599
(5-bromothiophen-3-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120734960
[2-(2-methoxyphenyl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120732780
(4-ethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733353
(3,4-diethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733355

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (CID 120733816) is (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is COc1ccccc1C1CNCCN1C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is GRYROAMJANQTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4.ClH/c1-26-17-5-3-2-4-15(17)16-11-20-6-7-21(16)18(23)12-8-13(19)10-14(9-12)22(24)25;/h2-5,8-10,16,20H,6-7,11H2,1H3;1H.
What are the key properties of (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 412.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120733816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).