methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride

C20H25ClFN3O3 — CID 134815720

IUPACmethyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1cccc(C(O)CN2CCN(c3ccccc3F)CC2)c1.Cl
InChIInChI=1S/C20H24FN3O3.ClH/c1-27-20(26)22-16-6-4-5-15(13-16)19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21;/h2-8,13,19,25H,9-12,14H2,1H3,(H,22,26);1H
InChIKeyBUDUYLMDPNKMCB-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.28
Rot. Bonds5

About methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride

methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride (PubChem CID 134815720) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride
PubChem CID134815720
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC Namemethyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1cccc(C(O)CN2CCN(c3ccccc3F)CC2)c1.Cl
InChIInChI=1S/C20H24FN3O3.ClH/c1-27-20(26)22-16-6-4-5-15(13-16)19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21;/h2-8,13,19,25H,9-12,14H2,1H3,(H,22,26);1H
InChIKeyBUDUYLMDPNKMCB-UHFFFAOYSA-N
XLogP3.28
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride?
The IUPAC name of methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride (CID 134815720) is methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride is COC(=O)Nc1cccc(C(O)CN2CCN(c3ccccc3F)CC2)c1.Cl.
What is the InChIKey of methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride?
The InChIKey is BUDUYLMDPNKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3.ClH/c1-27-20(26)22-16-6-4-5-15(13-16)19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21;/h2-8,13,19,25H,9-12,14H2,1H3,(H,22,26);1H.
What are the key properties of methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride?
methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride has a molecular weight of 409.89 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 134815720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).