[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

C15H23BCl2N6O4 — CID 163282510

IUPAC[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H22BClN6O4.ClH/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-27-16(25)26;/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24);1H
InChIKeyXGUZCHXYLYYZGZ-UHFFFAOYSA-N
MW433.11 g/mol
LogP0.22
Rot. Bonds11

About [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (PubChem CID 163282510) has the molecular formula C15H23BCl2N6O4 and a molecular weight of 433.11 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
PubChem CID163282510
Molecular FormulaC15H23BCl2N6O4
Molecular Weight433.11 g/mol
Exact Mass432.13
IUPAC Name[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H22BClN6O4.ClH/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-27-16(25)26;/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24);1H
InChIKeyXGUZCHXYLYYZGZ-UHFFFAOYSA-N
XLogP0.22
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.11
LogP ≤ 50.22
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-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (CID 163282510) is [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is Cl.NC(CCCCOB(O)O)c1nnnn1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The InChIKey is XGUZCHXYLYYZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BClN6O4.ClH/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-27-16(25)26;/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24);1H.
What are the key properties of [5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride has a molecular weight of 433.11 g/mol, XLogP of 0.22, 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-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).