ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile

C21H25FN4O2 — CID 175384030

IUPACethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile
SMILESCCOC=O.N#Cc1cc(NCc2ccc(F)cc2)ccc1N1CCNCC1
InChIInChI=1S/C18H19FN4.C3H6O2/c19-16-3-1-14(2-4-16)13-22-17-5-6-18(15(11-17)12-20)23-9-7-21-8-10-23;1-2-5-3-4/h1-6,11,21-22H,7-10,13H2;3H,2H2,1H3
InChIKeyGZNXMWCTMBKNRG-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.90
Rot. Bonds6

About ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile

ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile (PubChem CID 175384030) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Nameethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile
PubChem CID175384030
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Nameethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile
SMILESCCOC=O.N#Cc1cc(NCc2ccc(F)cc2)ccc1N1CCNCC1
InChIInChI=1S/C18H19FN4.C3H6O2/c19-16-3-1-14(2-4-16)13-22-17-5-6-18(15(11-17)12-20)23-9-7-21-8-10-23;1-2-5-3-4/h1-6,11,21-22H,7-10,13H2;3H,2H2,1H3
InChIKeyGZNXMWCTMBKNRG-UHFFFAOYSA-N
XLogP2.90
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile?
The IUPAC name of ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile (CID 175384030) is ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile is CCOC=O.N#Cc1cc(NCc2ccc(F)cc2)ccc1N1CCNCC1.
What is the InChIKey of ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile?
The InChIKey is GZNXMWCTMBKNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4.C3H6O2/c19-16-3-1-14(2-4-16)13-22-17-5-6-18(15(11-17)12-20)23-9-7-21-8-10-23;1-2-5-3-4/h1-6,11,21-22H,7-10,13H2;3H,2H2,1H3.
What are the key properties of ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile?
ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile has a molecular weight of 384.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 175384030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).