ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride

C24H33Cl2N3O5 — CID 3046267

IUPACethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl
InChIInChI=1S/C24H31N3O5.2ClH/c1-2-31-23(28)12-13-25-14-16-26(17-15-25)18-19-32-24(20-6-4-3-5-7-20)21-8-10-22(11-9-21)27(29)30;;/h3-11,24H,2,12-19H2,1H3;2*1H
InChIKeyDAKRLZLVOJIMJL-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.12
Rot. Bonds11

About ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride

ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride (PubChem CID 3046267) has the molecular formula C24H33Cl2N3O5 and a molecular weight of 514.45 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
PubChem CID3046267
Molecular FormulaC24H33Cl2N3O5
Molecular Weight514.45 g/mol
Exact Mass513.18
IUPAC Nameethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl
InChIInChI=1S/C24H31N3O5.2ClH/c1-2-31-23(28)12-13-25-14-16-26(17-15-25)18-19-32-24(20-6-4-3-5-7-20)21-8-10-22(11-9-21)27(29)30;;/h3-11,24H,2,12-19H2,1H3;2*1H
InChIKeyDAKRLZLVOJIMJL-UHFFFAOYSA-N
XLogP4.12
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.12
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'}

Analyze ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride (CID 3046267) is ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride is CCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl.
What is the InChIKey of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
The InChIKey is DAKRLZLVOJIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5.2ClH/c1-2-31-23(28)12-13-25-14-16-26(17-15-25)18-19-32-24(20-6-4-3-5-7-20)21-8-10-22(11-9-21)27(29)30;;/h3-11,24H,2,12-19H2,1H3;2*1H.
What are the key properties of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 514.45 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 3046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).