1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride

C18H21Cl2N3O3 — CID 120846326

IUPAC1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])c(Cl)c1.Cl
InChIInChI=1S/C18H20ClN3O3.ClH/c1-25-18-5-3-2-4-14(18)17-11-20-8-9-21(17)12-13-6-7-16(22(23)24)15(19)10-13;/h2-7,10,17,20H,8-9,11-12H2,1H3;1H
InChIKeySELZJXOWSBOCDZ-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.83
Rot. Bonds5

About 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride

1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride (PubChem CID 120846326) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
PubChem CID120846326
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])c(Cl)c1.Cl
InChIInChI=1S/C18H20ClN3O3.ClH/c1-25-18-5-3-2-4-14(18)17-11-20-8-9-21(17)12-13-6-7-16(22(23)24)15(19)10-13;/h2-7,10,17,20H,8-9,11-12H2,1H3;1H
InChIKeySELZJXOWSBOCDZ-UHFFFAOYSA-N
XLogP3.83
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.83
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-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine
CID 120767488
1-[(2-methoxy-5-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753678
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
N-[3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetamide;hydrochloride
CID 120754113
2-(2-methoxyphenyl)-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]piperazine
CID 120767579
2-(2-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120767246
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
N-[3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 120754114
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-2-(2-methoxyphenyl)piperazine
CID 120767587
[3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 120753770
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
2-(2-chlorophenyl)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperazine
CID 120768816

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride (CID 120846326) is 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride is COc1ccccc1C1CNCCN1Cc1ccc([N+](=O)[O-])c(Cl)c1.Cl.
What is the InChIKey of 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is SELZJXOWSBOCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3.ClH/c1-25-18-5-3-2-4-14(18)17-11-20-8-9-21(17)12-13-6-7-16(22(23)24)15(19)10-13;/h2-7,10,17,20H,8-9,11-12H2,1H3;1H.
What are the key properties of 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride?
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 398.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 120846326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).