1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine

C18H20ClN3O3 — CID 120767488

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O3/c1-25-18-5-3-2-4-15(18)17-11-20-8-9-21(17)12-13-6-7-14(22(23)24)10-16(13)19/h2-7,10,17,20H,8-9,11-12H2,1H3
InChIKeyRDVPVCVCATVODV-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine

1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine (PubChem CID 120767488) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine
PubChem CID120767488
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O3/c1-25-18-5-3-2-4-15(18)17-11-20-8-9-21(17)12-13-6-7-14(22(23)24)10-16(13)19/h2-7,10,17,20H,8-9,11-12H2,1H3
InChIKeyRDVPVCVCATVODV-UHFFFAOYSA-N
XLogP3.40
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.40
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

1-[(2-methoxy-5-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753678
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120767334
1-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753939
2-[2-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120753144
(3-chloro-5-nitrophenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733816
1-[[2-(difluoromethoxy)phenyl]methyl]-2-(2-methoxyphenyl)piperazine
CID 120753405
2-(2-methoxyphenyl)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]piperazine
CID 120767270
2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738607
2-(2-methoxyphenyl)-1-[(3-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120763348
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846324
1-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)piperazine
CID 120767394

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine (CID 120767488) is 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine is COc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine?
The InChIKey is RDVPVCVCATVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-25-18-5-3-2-4-15(18)17-11-20-8-9-21(17)12-13-6-7-14(22(23)24)10-16(13)19/h2-7,10,17,20H,8-9,11-12H2,1H3.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine?
1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine has a molecular weight of 361.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 120767488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).