ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride

C17H25ClFN3O3 — CID 56643185

IUPACethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-2-24-17(23)21-10-6-15(7-11-21)19-8-9-20-16(22)13-4-3-5-14(18)12-13;/h3-5,12,15,19H,2,6-11H2,1H3,(H,20,22);1H
InChIKeyZABIBQHNZZWFPH-UHFFFAOYSA-N
MW373.86 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride

ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride (PubChem CID 56643185) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
PubChem CID56643185
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Nameethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-2-24-17(23)21-10-6-15(7-11-21)19-8-9-20-16(22)13-4-3-5-14(18)12-13;/h3-5,12,15,19H,2,6-11H2,1H3,(H,20,22);1H
InChIKeyZABIBQHNZZWFPH-UHFFFAOYSA-N
XLogP2.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride (CID 56643185) is ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride is CCOC(=O)N1CCC(NCCNC(=O)c2cccc(F)c2)CC1.Cl.
What is the InChIKey of ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is ZABIBQHNZZWFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.ClH/c1-2-24-17(23)21-10-6-15(7-11-21)19-8-9-20-16(22)13-4-3-5-14(18)12-13;/h3-5,12,15,19H,2,6-11H2,1H3,(H,20,22);1H.
What are the key properties of ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride?
ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-fluorobenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 56643185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).