[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid

C16H25BN6O4 — CID 163282401

IUPAC[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESCc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCOB(O)O)cc1
InChIInChI=1S/C16H25BN6O4/c1-12-5-7-13(8-6-12)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-27-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24)
InChIKeyIIOYAMSEWVRMMS-UHFFFAOYSA-N
MW376.23 g/mol
LogP-0.55
Rot. Bonds11

About [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid

[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid (PubChem CID 163282401) has the molecular formula C16H25BN6O4 and a molecular weight of 376.23 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
PubChem CID163282401
Molecular FormulaC16H25BN6O4
Molecular Weight376.23 g/mol
Exact Mass376.20
IUPAC Name[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESCc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCOB(O)O)cc1
InChIInChI=1S/C16H25BN6O4/c1-12-5-7-13(8-6-12)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-27-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24)
InChIKeyIIOYAMSEWVRMMS-UHFFFAOYSA-N
XLogP-0.55
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid (CID 163282401) is [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid is Cc1ccc(CNC(=O)Cn2nnnc2C(N)CCCCOB(O)O)cc1.
What is the InChIKey of [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The InChIKey is IIOYAMSEWVRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN6O4/c1-12-5-7-13(8-6-12)10-19-15(24)11-23-16(20-21-22-23)14(18)4-2-3-9-27-17(25)26/h5-8,14,25-26H,2-4,9-11,18H2,1H3,(H,19,24).
What are the key properties of [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid has a molecular weight of 376.23 g/mol, XLogP of -0.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid is sourced from PubChem (CID 163282401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).