[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C14H20BClN6O3 — CID 170795452

IUPAC[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20BClN6O3/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-15(24)25/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23)
InChIKeyGFLNYFVNDLPVPE-UHFFFAOYSA-N
MW366.62 g/mol
LogP0.61
Rot. Bonds9

About [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795452) has the molecular formula C14H20BClN6O3 and a molecular weight of 366.62 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795452
Molecular FormulaC14H20BClN6O3
Molecular Weight366.62 g/mol
Exact Mass366.14
IUPAC Name[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20BClN6O3/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-15(24)25/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23)
InChIKeyGFLNYFVNDLPVPE-UHFFFAOYSA-N
XLogP0.61
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795452) is [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is GFLNYFVNDLPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClN6O3/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-15(24)25/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23).
What are the key properties of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 366.62 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).