ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride

C25H35Cl2FN2O3 — CID 70625738

IUPACethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCCOC(c2ccccc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C25H33FN2O3.2ClH/c1-2-30-24(29)13-15-28-18-16-27(17-19-28)14-6-20-31-25(21-7-4-3-5-8-21)22-9-11-23(26)12-10-22;;/h3-5,7-12,25H,2,6,13-20H2,1H3;2*1H
InChIKeyPTVLESMASBHZAS-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.74
Rot. Bonds11

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

ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride (PubChem CID 70625738) has the molecular formula C25H35Cl2FN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
PubChem CID70625738
Molecular FormulaC25H35Cl2FN2O3
Molecular Weight501.47 g/mol
Exact Mass500.20
IUPAC Nameethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCCOC(c2ccccc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C25H33FN2O3.2ClH/c1-2-30-24(29)13-15-28-18-16-27(17-19-28)14-6-20-31-25(21-7-4-3-5-8-21)22-9-11-23(26)12-10-22;;/h3-5,7-12,25H,2,6,13-20H2,1H3;2*1H
InChIKeyPTVLESMASBHZAS-UHFFFAOYSA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
CID 155906430
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
ethyl 2-[(3S,4S)-1-[4-[(2-fluorophenyl)-(4-fluorophenyl)methoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10600010
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
1-[4-[bis(4-fluorophenyl)methoxy]butyl]piperazine
CID 11222141
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
ethyl 2-[(3S,4S)-1-(4-benzhydryloxybutyl)-3-methylpiperidin-4-yl]acetate
CID 10812222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride (CID 70625738) is ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride is CCOC(=O)CCN1CCN(CCCOC(c2ccccc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride?
The InChIKey is PTVLESMASBHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3.2ClH/c1-2-30-24(29)13-15-28-18-16-27(17-19-28)14-6-20-31-25(21-7-4-3-5-8-21)22-9-11-23(26)12-10-22;;/h3-5,7-12,25H,2,6,13-20H2,1H3;2*1H.
What are the key properties of ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride?
ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 501.47 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 70625738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).