[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride

C16H24BCl3N6O3 — CID 171057962

IUPAC[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H23BCl2N6O3.ClH/c18-12-6-5-11(13(19)8-12)9-21-15(26)10-25-16(22-23-24-25)14(20)4-2-1-3-7-17(27)28;/h5-6,8,14,27-28H,1-4,7,9-10,20H2,(H,21,26);1H
InChIKeyYPSMKVCJBHJAOZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.75
Rot. Bonds11

About [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride

[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride (PubChem CID 171057962) has the molecular formula C16H24BCl3N6O3 and a molecular weight of 465.58 g/mol. Its IUPAC name is [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
PubChem CID171057962
Molecular FormulaC16H24BCl3N6O3
Molecular Weight465.58 g/mol
Exact Mass464.11
IUPAC Name[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
SMILESCl.NC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H23BCl2N6O3.ClH/c18-12-6-5-11(13(19)8-12)9-21-15(26)10-25-16(22-23-24-25)14(20)4-2-1-3-7-17(27)28;/h5-6,8,14,27-28H,1-4,7,9-10,20H2,(H,21,26);1H
InChIKeyYPSMKVCJBHJAOZ-UHFFFAOYSA-N
XLogP1.75
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.75
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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Related Compounds

[5-amino-5-[1-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057986
[5-amino-5-[1-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795414
[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-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
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-amino-5-[1-[(3-chlorophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057874
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
CID 170795447
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 4277387
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
[5-amino-5-[1-[1-[(2-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 174218323

Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride?
The IUPAC name of [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride (CID 171057962) is [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride.
What is the SMILES notation for [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride?
The canonical SMILES for [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride is Cl.NC(CCCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride?
The InChIKey is YPSMKVCJBHJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BCl2N6O3.ClH/c18-12-6-5-11(13(19)8-12)9-21-15(26)10-25-16(22-23-24-25)14(20)4-2-1-3-7-17(27)28;/h5-6,8,14,27-28H,1-4,7,9-10,20H2,(H,21,26);1H.
What are the key properties of [6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride?
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride has a molecular weight of 465.58 g/mol, XLogP of 1.75, 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-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride is sourced from PubChem (CID 171057962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).