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

C16H23N3O4 — CID 174846296

IUPACmethyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)15-5-4-13(19(21)22)10-14(15)16(20)23-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyPOVCXSNXKZFXPB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.16
Rot. Bonds5

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

methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate (PubChem CID 174846296) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
PubChem CID174846296
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namemethyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)15-5-4-13(19(21)22)10-14(15)16(20)23-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyPOVCXSNXKZFXPB-UHFFFAOYSA-N
XLogP2.16
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.16
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': '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
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate (CID 174846296) is methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(C)C)CC1.
What is the InChIKey of methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate?
The InChIKey is POVCXSNXKZFXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(2)11-17-6-8-18(9-7-17)15-5-4-13(19(21)22)10-14(15)16(20)23-3/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate?
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate has a molecular weight of 321.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 174846296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).