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

C20H32BN7O4 — CID 163282386

IUPAC[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H32BN7O4/c22-18(8-4-5-13-32-21(30)31)20-24-25-26-28(20)15-19(29)23-17-9-11-27(12-10-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-18,30-31H,4-5,8-15,22H2,(H,23,29)
InChIKeyAJJFRVZVXSESGR-UHFFFAOYSA-N
MW445.33 g/mol
LogP-0.39
Rot. Bonds12

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

[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid (PubChem CID 163282386) has the molecular formula C20H32BN7O4 and a molecular weight of 445.33 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
PubChem CID163282386
Molecular FormulaC20H32BN7O4
Molecular Weight445.33 g/mol
Exact Mass445.26
IUPAC Name[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H32BN7O4/c22-18(8-4-5-13-32-21(30)31)20-24-25-26-28(20)15-19(29)23-17-9-11-27(12-10-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-18,30-31H,4-5,8-15,22H2,(H,23,29)
InChIKeyAJJFRVZVXSESGR-UHFFFAOYSA-N
XLogP-0.39
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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
N-(1-benzylpiperidin-3-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 45250145
4-hydroxybutyl N-(1-benzylpiperidin-4-yl)carbamate
CID 15676953
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(1-benzylpiperidin-4-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594554
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
N-(1-benzylpiperidin-4-yl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8542398
N-(1-benzylpiperidin-3-yl)-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]acetamide
CID 45174100
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
N-(1-benzylpiperidin-4-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204401
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid (CID 163282386) is [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid is NC(CCCCOB(O)O)c1nnnn1CC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
The InChIKey is AJJFRVZVXSESGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN7O4/c22-18(8-4-5-13-32-21(30)31)20-24-25-26-28(20)15-19(29)23-17-9-11-27(12-10-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-18,30-31H,4-5,8-15,22H2,(H,23,29).
What are the key properties of [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid?
[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid has a molecular weight of 445.33 g/mol, XLogP of -0.39, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid is sourced from PubChem (CID 163282386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).