4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid

C22H19N5O3 — CID 17206285

IUPAC4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N5O3/c28-21(29)18-11-9-16(10-12-18)14-23-15-17-5-4-8-20(13-17)30-22-24-25-26-27(22)19-6-2-1-3-7-19/h1-13,23H,14-15H2,(H,28,29)
InChIKeyNCWGSJYMSRAMRZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.44
Rot. Bonds8

About 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid

4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 17206285) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
PubChem CID17206285
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N5O3/c28-21(29)18-11-9-16(10-12-18)14-23-15-17-5-4-8-20(13-17)30-22-24-25-26-27(22)19-6-2-1-3-7-19/h1-13,23H,14-15H2,(H,28,29)
InChIKeyNCWGSJYMSRAMRZ-UHFFFAOYSA-N
XLogP3.44
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
CID 66539015
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17206254
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17216139
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
4-fluoro-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]aniline
CID 66539007
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cycloheptanamine
CID 17206293
1-phenyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206239
2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]butan-1-ol
CID 17206251

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid (CID 17206285) is 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is NCWGSJYMSRAMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-21(29)18-11-9-16(10-12-18)14-23-15-17-5-4-8-20(13-17)30-22-24-25-26-27(22)19-6-2-1-3-7-19/h1-13,23H,14-15H2,(H,28,29).
What are the key properties of 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid?
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 401.43 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 17206285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).