methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate

C21H25N3O6 — CID 36530475

IUPACmethyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(CCOc3ccc(OC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6/c1-28-17-4-6-18(7-5-17)30-14-13-22-9-11-23(12-10-22)16-3-8-20(24(26)27)19(15-16)21(25)29-2/h3-8,15H,9-14H2,1-2H3
InChIKeyXHPHMQAYQREHAZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.59
Rot. Bonds8

About methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate

methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate (PubChem CID 36530475) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
PubChem CID36530475
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(CCOc3ccc(OC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6/c1-28-17-4-6-18(7-5-17)30-14-13-22-9-11-23(12-10-22)16-3-8-20(24(26)27)19(15-16)21(25)29-2/h3-8,15H,9-14H2,1-2H3
InChIKeyXHPHMQAYQREHAZ-UHFFFAOYSA-N
XLogP2.59
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate (CID 36530475) is methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCN(CCOc3ccc(OC)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is XHPHMQAYQREHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-17-4-6-18(7-5-17)30-14-13-22-9-11-23(12-10-22)16-3-8-20(24(26)27)19(15-16)21(25)29-2/h3-8,15H,9-14H2,1-2H3.
What are the key properties of methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate?
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 415.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 36530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).