methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate

C20H21N5O4 — CID 645014

IUPACmethyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
SMILESCCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-3-11-29-17-9-7-14(8-10-17)19-22-24-25(23-19)13-18(26)21-16-6-4-5-15(12-16)20(27)28-2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26)
InChIKeyPJYMOQPCYMWTKT-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.55
Rot. Bonds8

About methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate

methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate (PubChem CID 645014) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
PubChem CID645014
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Namemethyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
SMILESCCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-3-11-29-17-9-7-14(8-10-17)19-22-24-25(23-19)13-18(26)21-16-6-4-5-15(12-16)20(27)28-2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26)
InChIKeyPJYMOQPCYMWTKT-UHFFFAOYSA-N
XLogP2.55
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate (CID 645014) is methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate is CCCOc1ccc(-c2nnn(CC(=O)Nc3cccc(C(=O)OC)c3)n2)cc1.
What is the InChIKey of methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The InChIKey is PJYMOQPCYMWTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-3-11-29-17-9-7-14(8-10-17)19-22-24-25(23-19)13-18(26)21-16-6-4-5-15(12-16)20(27)28-2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26).
What are the key properties of methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).