methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate

C21H25N3O6 — CID 25344150

IUPACmethyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C21H25N3O6/c1-28-17-5-7-20(29-2)15(12-17)14-22-8-10-23(11-9-22)19-6-4-16(24(26)27)13-18(19)21(25)30-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyYRFNXZLOXBENFX-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.72
Rot. Bonds7

About methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate

methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate (PubChem CID 25344150) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
PubChem CID25344150
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C21H25N3O6/c1-28-17-5-7-20(29-2)15(12-17)14-22-8-10-23(11-9-22)19-6-4-16(24(26)27)13-18(19)21(25)30-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyYRFNXZLOXBENFX-UHFFFAOYSA-N
XLogP2.72
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 17148609
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
CID 133478136
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate (CID 25344150) is methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate?
The InChIKey is YRFNXZLOXBENFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-17-5-7-20(29-2)15(12-17)14-22-8-10-23(11-9-22)19-6-4-16(24(26)27)13-18(19)21(25)30-3/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate?
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate has a molecular weight of 415.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 25344150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).