2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine

C18H20ClN3O3 — CID 120771010

IUPAC2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-25-18-6-5-13(9-16(18)22(23)24)12-21-8-7-20-11-17(21)14-3-2-4-15(19)10-14/h2-6,9-10,17,20H,7-8,11-12H2,1H3
InChIKeyLBNVXYYODJZEHW-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.40
Rot. Bonds5

About 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine

2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine (PubChem CID 120771010) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
PubChem CID120771010
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-25-18-6-5-13(9-16(18)22(23)24)12-21-8-7-20-11-17(21)14-3-2-4-15(19)10-14/h2-6,9-10,17,20H,7-8,11-12H2,1H3
InChIKeyLBNVXYYODJZEHW-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-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 120771242
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120780112
2-(3-chlorophenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 120780051
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 120771182
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120802618
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120768465

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The IUPAC name of 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine (CID 120771010) is 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine is COc1ccc(CN2CCNCC2c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
The InChIKey is LBNVXYYODJZEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-25-18-6-5-13(9-16(18)22(23)24)12-21-8-7-20-11-17(21)14-3-2-4-15(19)10-14/h2-6,9-10,17,20H,7-8,11-12H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine?
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]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 2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 120771010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).