N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C20H24BrClFN5O2S — CID 2975689

IUPACN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-14(12-23-8-9-30-20-24-25-26-27(20)2)10-16(21)19(18)29-13-15-6-4-5-7-17(15)22;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H
InChIKeyRITDDNZDVXMLNW-UHFFFAOYSA-N
MW532.87 g/mol
LogP4.39
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2975689) has the molecular formula C20H24BrClFN5O2S and a molecular weight of 532.87 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2975689
Molecular FormulaC20H24BrClFN5O2S
Molecular Weight532.87 g/mol
Exact Mass531.05
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-14(12-23-8-9-30-20-24-25-26-27(20)2)10-16(21)19(18)29-13-15-6-4-5-7-17(15)22;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H
InChIKeyRITDDNZDVXMLNW-UHFFFAOYSA-N
XLogP4.39
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2975689) is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is RITDDNZDVXMLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O2S.ClH/c1-3-28-18-11-14(12-23-8-9-30-20-24-25-26-27(20)2)10-16(21)19(18)29-13-15-6-4-5-7-17(15)22;/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 532.87 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2975689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).