1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine

C19H22FN3O4 — CID 133348234

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C19H22FN3O4/c1-26-13-14-11-16(23(24)25)3-5-18(14)22-9-7-21(8-10-22)15-4-6-19(27-2)17(20)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDWDZSJVBEVHBKZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.22
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine

1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine (PubChem CID 133348234) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
PubChem CID133348234
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C19H22FN3O4/c1-26-13-14-11-16(23(24)25)3-5-18(14)22-9-7-21(8-10-22)15-4-6-19(27-2)17(20)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyDWDZSJVBEVHBKZ-UHFFFAOYSA-N
XLogP3.22
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
CID 133418133
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133340855
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
CID 133348240
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341416
2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333579
4-[2-(methoxymethyl)-4-nitrophenyl]-2-thiophen-2-ylmorpholine
CID 133363702

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine (CID 133348234) is 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine is COCc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine?
The InChIKey is DWDZSJVBEVHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-26-13-14-11-16(23(24)25)3-5-18(14)22-9-7-21(8-10-22)15-4-6-19(27-2)17(20)12-15/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine?
1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine has a molecular weight of 375.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine is sourced from PubChem (CID 133348234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).