ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate

C21H30N4O5 — CID 55525025

IUPACethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C21H30N4O5/c1-3-30-21(27)17-7-6-10-24(15-17)20(26)16(2)22-11-13-23(14-12-22)18-8-4-5-9-19(18)25(28)29/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
InChIKeyODWMNGKFZDJEBZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.91
Rot. Bonds6

About ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 55525025) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate
PubChem CID55525025
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C21H30N4O5/c1-3-30-21(27)17-7-6-10-24(15-17)20(26)16(2)22-11-13-23(14-12-22)18-8-4-5-9-19(18)25(28)29/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
InChIKeyODWMNGKFZDJEBZ-UHFFFAOYSA-N
XLogP1.91
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701577
(3R)-1-[(2S)-2-(4-phenylpiperazin-1-yl)propanoyl]piperidine-3-carboxamide
CID 32735224
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate (CID 55525025) is ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is ODWMNGKFZDJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-3-30-21(27)17-7-6-10-24(15-17)20(26)16(2)22-11-13-23(14-12-22)18-8-4-5-9-19(18)25(28)29/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55525025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).