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

C18H17N5O4 — CID 1128375

IUPACmethyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H17N5O4/c1-26-13-9-7-12(8-10-13)17-20-22-23(21-17)11-16(24)19-15-6-4-3-5-14(15)18(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyBLUCABVGAOSZIN-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.77
Rot. Bonds6

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

methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate (PubChem CID 1128375) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
PubChem CID1128375
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Namemethyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H17N5O4/c1-26-13-9-7-12(8-10-13)17-20-22-23(21-17)11-16(24)19-15-6-4-3-5-14(15)18(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyBLUCABVGAOSZIN-UHFFFAOYSA-N
XLogP1.77
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate (CID 1128375) is methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
The InChIKey is BLUCABVGAOSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-26-13-9-7-12(8-10-13)17-20-22-23(21-17)11-16(24)19-15-6-4-3-5-14(15)18(25)27-2/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate?
methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate has a molecular weight of 367.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1128375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).