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

C24H32ClN3O5 — CID 54587687

IUPACethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C24H31N3O5.ClH/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;1H
InChIKeyVZNFGPKQFJPXJZ-UHFFFAOYSA-N
MW477.99 g/mol
LogP3.69
Rot. Bonds11

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

ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride (PubChem CID 54587687) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
PubChem CID54587687
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Nameethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C24H31N3O5.ClH/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;1H
InChIKeyVZNFGPKQFJPXJZ-UHFFFAOYSA-N
XLogP3.69
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride (CID 54587687) is ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride is CCOC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1.Cl.
What is the InChIKey of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The InChIKey is VZNFGPKQFJPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5.ClH/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;1H.
What are the key properties of ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride has a molecular weight of 477.99 g/mol, XLogP of 3.69, 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;hydrochloride is sourced from PubChem (CID 54587687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).