[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C18H19Cl2N3O4 — CID 119579485

IUPAC[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CCN1.Cl
InChIInChI=1S/C18H18ClN3O4.ClH/c1-12-11-21(9-8-20-12)18(23)13-2-5-15(6-3-13)26-17-7-4-14(19)10-16(17)22(24)25;/h2-7,10,12,20H,8-9,11H2,1H3;1H
InChIKeyYHECOQCMMBHFOH-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.90
Rot. Bonds4

About [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119579485) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119579485
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC Name[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CCN1.Cl
InChIInChI=1S/C18H18ClN3O4.ClH/c1-12-11-21(9-8-20-12)18(23)13-2-5-15(6-3-13)26-17-7-4-14(19)10-16(17)22(24)25;/h2-7,10,12,20H,8-9,11H2,1H3;1H
InChIKeyYHECOQCMMBHFOH-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119577253
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119579485) is [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CCN1.Cl.
What is the InChIKey of [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is YHECOQCMMBHFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4.ClH/c1-12-11-21(9-8-20-12)18(23)13-2-5-15(6-3-13)26-17-7-4-14(19)10-16(17)22(24)25;/h2-7,10,12,20H,8-9,11H2,1H3;1H.
What are the key properties of [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 412.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).