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

C14H21BCl2N6O4 — CID 163282460

IUPAC[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20BClN6O4.ClH/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-26-15(24)25;/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23);1H
InChIKeyCGMNRPGHDMMITR-UHFFFAOYSA-N
MW419.08 g/mol
LogP0.54
Rot. Bonds10

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

[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (PubChem CID 163282460) has the molecular formula C14H21BCl2N6O4 and a molecular weight of 419.08 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
PubChem CID163282460
Molecular FormulaC14H21BCl2N6O4
Molecular Weight419.08 g/mol
Exact Mass418.11
IUPAC Name[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESCl.NC(CCCCOB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H20BClN6O4.ClH/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-26-15(24)25;/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23);1H
InChIKeyCGMNRPGHDMMITR-UHFFFAOYSA-N
XLogP0.54
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.08
LogP ≤ 50.54
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-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282372
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
CID 163282597
[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
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
N-[4-(2-hydroxyethyl)phenyl]-2-(5-propan-2-yltetrazol-1-yl)acetamide
CID 111612090
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9421568
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-1-yl]acetamide
CID 9421628
2-[4-(1-aminopropyl)triazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 106227465
2-(5-aminotetrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 829145
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (CID 163282460) is [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is Cl.NC(CCCCOB(O)O)c1nnnn1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The InChIKey is CGMNRPGHDMMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClN6O4.ClH/c16-10-4-6-11(7-5-10)18-13(23)9-22-14(19-20-21-22)12(17)3-1-2-8-26-15(24)25;/h4-7,12,24-25H,1-3,8-9,17H2,(H,18,23);1H.
What are the key properties of [5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride has a molecular weight of 419.08 g/mol, XLogP of 0.54, 10 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-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).