[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

C15H24BClN6O4 — CID 163282409

IUPAC[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C15H23BN6O4.ClH/c17-13(8-4-5-9-26-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12;/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23);1H
InChIKeyVGVRXEHZWDVQQQ-UHFFFAOYSA-N
MW398.66 g/mol
LogP-0.43
Rot. Bonds11

About [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (PubChem CID 163282409) has the molecular formula C15H24BClN6O4 and a molecular weight of 398.66 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
PubChem CID163282409
Molecular FormulaC15H24BClN6O4
Molecular Weight398.66 g/mol
Exact Mass398.16
IUPAC Name[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1ccccc1
InChIInChI=1S/C15H23BN6O4.ClH/c17-13(8-4-5-9-26-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12;/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23);1H
InChIKeyVGVRXEHZWDVQQQ-UHFFFAOYSA-N
XLogP-0.43
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 5-0.43
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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Related Compounds

[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282386
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
CID 163282597
[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282372
[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282598
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
[5-amino-5-[1-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795414
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (CID 163282409) is [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is Cl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1ccccc1.
What is the InChIKey of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The InChIKey is VGVRXEHZWDVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN6O4.ClH/c17-13(8-4-5-9-26-16(24)25)15-19-20-21-22(15)11-14(23)18-10-12-6-2-1-3-7-12;/h1-3,6-7,13,24-25H,4-5,8-11,17H2,(H,18,23);1H.
What are the key properties of [5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride has a molecular weight of 398.66 g/mol, XLogP of -0.43, 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-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).