4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol

C18H20ClN3O4 — CID 1376971

IUPAC4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20ClN3O4/c1-26-17-10-13(9-16(18(17)23)22(24)25)12-20-5-7-21(8-6-20)15-4-2-3-14(19)11-15/h2-4,9-11,23H,5-8,12H2,1H3
InChIKeySXDYHESDXSCPTO-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.28
Rot. Bonds5

About 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol

4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol (PubChem CID 1376971) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
PubChem CID1376971
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20ClN3O4/c1-26-17-10-13(9-16(18(17)23)22(24)25)12-20-5-7-21(8-6-20)15-4-2-3-14(19)11-15/h2-4,9-11,23H,5-8,12H2,1H3
InChIKeySXDYHESDXSCPTO-UHFFFAOYSA-N
XLogP3.28
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 2573931
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol (CID 1376971) is 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol is COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is SXDYHESDXSCPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-26-17-10-13(9-16(18(17)23)22(24)25)12-20-5-7-21(8-6-20)15-4-2-3-14(19)11-15/h2-4,9-11,23H,5-8,12H2,1H3.
What are the key properties of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol?
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 377.83 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 1376971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).