[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid

C16H24BClN6O3 — CID 170795424

IUPAC[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESNC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H24BClN6O3/c18-13-7-5-12(6-8-13)10-20-15(25)11-24-16(21-22-23-24)14(19)4-2-1-3-9-17(26)27/h5-8,14,26-27H,1-4,9-11,19H2,(H,20,25)
InChIKeyPOSLFQPKQVAGSU-UHFFFAOYSA-N
MW394.67 g/mol
LogP0.68
Rot. Bonds11

About [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid

[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid (PubChem CID 170795424) has the molecular formula C16H24BClN6O3 and a molecular weight of 394.67 g/mol. Its IUPAC name is [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid.

Molecular Properties

Compound Name[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid
PubChem CID170795424
Molecular FormulaC16H24BClN6O3
Molecular Weight394.67 g/mol
Exact Mass394.17
IUPAC Name[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESNC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H24BClN6O3/c18-13-7-5-12(6-8-13)10-20-15(25)11-24-16(21-22-23-24)14(19)4-2-1-3-9-17(26)27/h5-8,14,26-27H,1-4,9-11,19H2,(H,20,25)
InChIKeyPOSLFQPKQVAGSU-UHFFFAOYSA-N
XLogP0.68
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 50.68
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 [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid?
The IUPAC name of [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid (CID 170795424) is [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid.
What is the SMILES notation for [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid?
The canonical SMILES for [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid is NC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid?
The InChIKey is POSLFQPKQVAGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BClN6O3/c18-13-7-5-12(6-8-13)10-20-15(25)11-24-16(21-22-23-24)14(19)4-2-1-3-9-17(26)27/h5-8,14,26-27H,1-4,9-11,19H2,(H,20,25).
What are the key properties of [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid?
[6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid has a molecular weight of 394.67 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid is sourced from PubChem (CID 170795424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).