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

C24H26ClN5O3 — CID 17212453

IUPAC2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C24H25N5O3.ClH/c1-30-21-11-8-18(9-12-21)14-15-25-17-19-10-13-22(23(16-19)31-2)32-24-26-27-28-29(24)20-6-4-3-5-7-20;/h3-13,16,25H,14-15,17H2,1-2H3;1H
InChIKeyICYYVAZKKSNSJB-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.23
Rot. Bonds10

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

2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride (PubChem CID 17212453) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
PubChem CID17212453
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C24H25N5O3.ClH/c1-30-21-11-8-18(9-12-21)14-15-25-17-19-10-13-22(23(16-19)31-2)32-24-26-27-28-29(24)20-6-4-3-5-7-20;/h3-13,16,25H,14-15,17H2,1-2H3;1H
InChIKeyICYYVAZKKSNSJB-UHFFFAOYSA-N
XLogP4.23
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.23
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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Related Compounds

2-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206350
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17212445
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17216172
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206368
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206226
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17206223
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206227
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212403
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]-3-methoxypropan-1-amine;hydrochloride
CID 17209516

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride (CID 17212453) is 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2ccc(Oc3nnnn3-c3ccccc3)c(OC)c2)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
The InChIKey is ICYYVAZKKSNSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.ClH/c1-30-21-11-8-18(9-12-21)14-15-25-17-19-10-13-22(23(16-19)31-2)32-24-26-27-28-29(24)20-6-4-3-5-7-20;/h3-13,16,25H,14-15,17H2,1-2H3;1H.
What are the key properties of 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride?
2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride has a molecular weight of 467.96 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17212453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).