ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate

C23H29N3O4 — CID 71461787

IUPACethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-2-30-23(27)21-7-3-19(4-8-21)11-13-24-15-17-25(18-16-24)14-12-20-5-9-22(10-6-20)26(28)29/h3-10H,2,11-18H2,1H3
InChIKeyHXQUUYKDCWCSTP-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.17
Rot. Bonds9

About ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate

ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate (PubChem CID 71461787) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate
PubChem CID71461787
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-2-30-23(27)21-7-3-19(4-8-21)11-13-24-15-17-25(18-16-24)14-12-20-5-9-22(10-6-20)26(28)29/h3-10H,2,11-18H2,1H3
InChIKeyHXQUUYKDCWCSTP-UHFFFAOYSA-N
XLogP3.17
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
Methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1482212
Ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate
CID 3006258
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-nitro-phenyl)-ethyl ester
CID 44279097
5-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 57331373
5-(2-{4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl}ethyl)-2-benzofuran-1(3H)-one
CID 67517411
3-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 141736885
Methyl 2-{[4-(2,6-dimethylphenyl)piperazino]methyl}-3-nitrobenzenecarboxylate
CID 1482211
1-(4-Nitrophenyl)-4-piperidinyl 4-methylbenzenecarboxylate
CID 3599033
2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877835
4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one
CID 71451051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate (CID 71461787) is ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate is CCOC(=O)c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate?
The InChIKey is HXQUUYKDCWCSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-2-30-23(27)21-7-3-19(4-8-21)11-13-24-15-17-25(18-16-24)14-12-20-5-9-22(10-6-20)26(28)29/h3-10H,2,11-18H2,1H3.
What are the key properties of ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate?
ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate has a molecular weight of 411.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 71461787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).