N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine

C21H25BrFN5O2 — CID 4725708

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C21H25BrFN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyPWQRSYULGOKZQD-UHFFFAOYSA-N
MW478.37 g/mol
LogP4.96
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine (PubChem CID 4725708) has the molecular formula C21H25BrFN5O2 and a molecular weight of 478.37 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
PubChem CID4725708
Molecular FormulaC21H25BrFN5O2
Molecular Weight478.37 g/mol
Exact Mass477.12
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C21H25BrFN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27)
InChIKeyPWQRSYULGOKZQD-UHFFFAOYSA-N
XLogP4.96
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine (CID 4725708) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
The InChIKey is PWQRSYULGOKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN5O2/c1-3-5-10-28-21(25-26-27-28)24-13-16-11-18(22)20(19(12-16)29-4-2)30-14-15-6-8-17(23)9-7-15/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,24,25,27).
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine has a molecular weight of 478.37 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 4725708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).