ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate

C23H21N5O3 — CID 66539015

IUPACethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C23H21N5O3/c1-2-30-22(29)18-11-13-19(14-12-18)24-16-17-7-6-10-21(15-17)31-23-25-26-27-28(23)20-8-4-3-5-9-20/h3-15,24H,2,16H2,1H3
InChIKeyDLPWNXKCDVNNSZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.24
Rot. Bonds8

About ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate

ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate (PubChem CID 66539015) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
PubChem CID66539015
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1
InChIInChI=1S/C23H21N5O3/c1-2-30-22(29)18-11-13-19(14-12-18)24-16-17-7-6-10-21(15-17)31-23-25-26-27-28(23)20-8-4-3-5-9-20/h3-15,24H,2,16H2,1H3
InChIKeyDLPWNXKCDVNNSZ-UHFFFAOYSA-N
XLogP4.24
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]aniline
CID 66539007
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]butan-1-ol
CID 17206251
1-butyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]tetrazol-5-amine
CID 66538914
N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
CID 17212362
1-phenyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206239
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
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]cycloheptanamine
CID 17206293
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate (CID 66539015) is ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate?
The InChIKey is DLPWNXKCDVNNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-2-30-22(29)18-11-13-19(14-12-18)24-16-17-7-6-10-21(15-17)31-23-25-26-27-28(23)20-8-4-3-5-9-20/h3-15,24H,2,16H2,1H3.
What are the key properties of ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate?
ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate is sourced from PubChem (CID 66539015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).