1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine

C20H24FN3O3 — CID 112839729

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1CN1CCN(Cc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H24FN3O3/c1-15-16(4-3-5-19(15)24(25)26)13-22-8-10-23(11-9-22)14-17-12-18(21)6-7-20(17)27-2/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyQWNJVLDAEPECCQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.37
Rot. Bonds6

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine (PubChem CID 112839729) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
PubChem CID112839729
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1CN1CCN(Cc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C20H24FN3O3/c1-15-16(4-3-5-19(15)24(25)26)13-22-8-10-23(11-9-22)14-17-12-18(21)6-7-20(17)27-2/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyQWNJVLDAEPECCQ-UHFFFAOYSA-N
XLogP3.37
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
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-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine (CID 112839729) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine is COc1ccc(F)cc1CN1CCN(Cc2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine?
The InChIKey is QWNJVLDAEPECCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-15-16(4-3-5-19(15)24(25)26)13-22-8-10-23(11-9-22)14-17-12-18(21)6-7-20(17)27-2/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine?
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine has a molecular weight of 373.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 112839729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).