butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate

C23H30FN3O3 — CID 134815620

IUPACbutyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C(O)CN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O3/c1-2-3-16-30-23(29)25-19-10-8-18(9-11-19)22(28)17-26-12-14-27(15-13-26)21-7-5-4-6-20(21)24/h4-11,22,28H,2-3,12-17H2,1H3,(H,25,29)
InChIKeyPWSCTZUCRLEIQY-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.03
Rot. Bonds8

About butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate

butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate (PubChem CID 134815620) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate
PubChem CID134815620
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Namebutyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C(O)CN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O3/c1-2-3-16-30-23(29)25-19-10-8-18(9-11-19)22(28)17-26-12-14-27(15-13-26)21-7-5-4-6-20(21)24/h4-11,22,28H,2-3,12-17H2,1H3,(H,25,29)
InChIKeyPWSCTZUCRLEIQY-UHFFFAOYSA-N
XLogP4.03
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate?
The IUPAC name of butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate (CID 134815620) is butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate is CCCCOC(=O)Nc1ccc(C(O)CN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate?
The InChIKey is PWSCTZUCRLEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-2-3-16-30-23(29)25-19-10-8-18(9-11-19)22(28)17-26-12-14-27(15-13-26)21-7-5-4-6-20(21)24/h4-11,22,28H,2-3,12-17H2,1H3,(H,25,29).
What are the key properties of butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate?
butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate has a molecular weight of 415.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate is sourced from PubChem (CID 134815620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).