N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride

C24H25ClFN5O2 — CID 17212403

IUPACN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2F)ccc1Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C24H24FN5O2.ClH/c1-2-31-23-16-18(17-26-15-14-19-8-6-7-11-21(19)25)12-13-22(23)32-24-27-28-29-30(24)20-9-4-3-5-10-20;/h3-13,16,26H,2,14-15,17H2,1H3;1H
InChIKeyGIIGCFAOIDGQPA-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.75
Rot. Bonds10

About N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride (PubChem CID 17212403) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
PubChem CID17212403
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2F)ccc1Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C24H24FN5O2.ClH/c1-2-31-23-16-18(17-26-15-14-19-8-6-7-11-21(19)25)12-13-22(23)32-24-27-28-29-30(24)20-9-4-3-5-10-20;/h3-13,16,26H,2,14-15,17H2,1H3;1H
InChIKeyGIIGCFAOIDGQPA-UHFFFAOYSA-N
XLogP4.75
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17212404
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516
N-[(2-chlorophenyl)methyl]-1-[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206323
2-(cyclohexen-1-yl)-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17210359
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
CID 17214885
2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17212453
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-2-amine
CID 17206343
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17151701
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3,4-dimethylaniline
CID 66539046

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride (CID 17212403) is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccccc2F)ccc1Oc1nnnn1-c1ccccc1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride?
The InChIKey is GIIGCFAOIDGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.ClH/c1-2-31-23-16-18(17-26-15-14-19-8-6-7-11-21(19)25)12-13-22(23)32-24-27-28-29-30(24)20-9-4-3-5-10-20;/h3-13,16,26H,2,14-15,17H2,1H3;1H.
What are the key properties of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride?
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride has a molecular weight of 469.95 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17212403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).